Joriy nazorat- 1
Yüklə 31,04 Kb.
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JORIY NAZORAT- 1.
Quyida keltirilgan ma’lumotlar asosida torsion burchak va energiya bog’liqlik diagrammasini tuzing. 3,5-diaminobenzoy kislota karboksil gurugining yakka bog’ atrogida aylanishi keltirilgan (Javob uchun maksimal ball: 5)
2. Quyida keltirilgan out fayldan geometrik va energetik parametrlarni toping (Javob uchun maksimal ball: 15) ******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 7.00 CALC'D. * VECTORS - FINAL EIGENVECTORS TO BE PRINTED * DENSITY - FINAL DENSITY MATRIX TO BE PRINTED * BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * PI - BONDS MATRIX, SPLIT INTO SIGMA-PI-DELL COMPONENTS, TO BE PRINTED * CHARGE ON SYSTEM = 0 * * T= - A TIME OF 7200.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS * AM1 - THE AM1 HAMILTONIAN TO BE USED * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .100 ***********************************************************************030BY030 AM1 CHARGE=0 GNORM=0.1 BONDS GEO-OK VECTORS PI DENSITY
2 O .9502 .0000 .0000 3 S 1.8757 1.3451 .0000 4 O 3.2284 .4663 -.0638 5 H 3.1804 -.4909 -.0848 6 O 1.6749 1.9742 -1.1822 7 O 1.7582 1.9241 1.2181 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) S: (AM1): M.J.S.DEWAR, Y-C YUAN, THEOCHEM, IN PRESS RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 16 INTERATOMIC DISTANCES 0 H 1 O 2 S 3 O 4 H 5 O 6 ------------------------------------------------------------------------------ H 1 .000000 O 2 .950177 .000000 S 3 2.308125 1.632748 .000000 O 4 3.262555 2.326358 1.614431 .000000 H 5 3.219146 2.285153 2.253998 .958660 .000000 O 6 2.846074 2.412483 1.354080 2.436793 3.089870 .000000 O 7 2.877061 2.416412 1.353824 2.435153 3.090721 2.402250 0 O 7
------------------ O 7 .000000 ------------------------------------------------------------------------------- AM1 CHARGE=0 GNORM=0.1 BONDS GEO-OK VECTORS PI DENSITY GRADIENTS WERE INITIALLY ACCEPTABLY SMALL AM1 CALCULATION VERSION 7.00 SCF CALCULATIONS = 2 COMPUTATION TIME = .000 SECONDS
0 H 1 O 2 S 3 O 4 H 5 O 6 ------------------------------------------------------------------------------ H 1 .000000 O 2 .950177 .000000 S 3 2.308125 1.632748 .000000 O 4 3.262555 2.326358 1.614431 .000000 H 5 3.219146 2.285153 2.253998 .958660 .000000 O 6 2.846074 2.412483 1.354080 2.436793 3.089870 .000000 O 7 2.877061 2.416412 1.353824 2.435153 3.090721 2.402250 0 O 7
------------------ O 7 .000000 EIGENVECTORS
S H 1 -.00295 -.04617 .17635 -.20488 -.26128 .24128 S O 2 -.00738 -.20573 .60467 -.64752 -.04791 .08917 PX O 2 .00162 -.01721 -.00107 .06307 .41506 -.35702 PY O 2 -.00205 -.00639 .09973 -.08515 .24045 -.26277 PZ O 2 .03946 .00106 -.00027 -.00108 -.00144 -.00257 S S 3 -.00056 .20508 .31403 .07229 .48382 .03168 PX S 3 .01556 -.11041 -.01580 .23994 .07566 .42198 PY S 3 -.00680 .30040 -.10650 .07596 -.24585 .17393 PZ S 3 .41854 .00891 .00021 -.00843 -.00696 -.01192 S O 4 -.00062 -.42046 .50310 .62367 -.14907 .03685 PX O 4 .00159 .06522 -.10048 -.08056 -.30925 -.10712 PY O 4 -.00054 .04086 -.02187 -.00578 .29958 .52578 PZ O 4 .04057 -.00126 .00289 .00214 .01739 .01481 S H 5 -.00045 -.13391 .16080 .16779 -.19656 -.32024 S O 6 -.61570 .52803 .28626 .12289 -.15597 -.04248 PX O 6 -.03068 .00860 .01086 .04881 .06256 .24289 PY O 6 .10573 -.03617 -.06659 -.00455 -.18151 .07394 PZ O 6 -.13616 .16455 .08930 .03284 .12064 .03936 S O 7 .61709 .52399 .29353 .11533 -.15774 -.04095 PX O 7 .02147 -.00300 .00489 .04612 .05359 .24002 PY O 7 -.09948 -.02866 -.06372 -.00222 -.17736 .07709 PZ O 7 -.14268 -.16526 -.09410 -.03477 -.13247 -.05249 ROOT NO. 7 8 9 10 11 12 -19.64465 -17.74393 -17.15092 -16.39894 -14.45104 -14.15887 S H 1 -.18052 -.00825 -.21310 .26431 -.00059 .00104 S O 2 .10753 .00921 .22352 -.16458 .00015 .00009 PX O 2 .30553 .01409 .34966 -.37257 .00088 -.00050 PY O 2 -.12212 -.01505 -.36727 .04189 .00183 -.00878 PZ O 2 -.00493 .31703 -.01395 -.00481 -.69168 -.57523 S S 3 -.30546 -.00064 .03430 .12043 -.00079 -.00016 PX S 3 .21111 .01545 .21263 .13142 -.00074 .00130 PY S 3 -.29920 .00106 .19973 -.16179 .00056 -.00157 PZ S 3 -.01105 .41358 -.01132 -.00020 .00477 .05901 S O 4 -.07893 .00228 -.14972 -.23617 .00116 -.00058 PX O 4 -.14185 .01831 -.02180 -.44068 .02178 -.03161 PY O 4 .11552 -.00726 -.35040 -.39777 -.01108 .01760 PZ O 4 .00874 .32567 -.01604 .01456 .63138 -.64193 S H 5 -.07586 .00046 .25494 .24679 -.00165 -.00099 S O 6 .28700 .28651 -.07243 .00717 .00208 .06856 PX O 6 .09052 -.10645 .32532 .19046 -.24942 -.09937 PY O 6 .00483 .39595 .17116 -.25240 -.04340 .31234 PZ O 6 -.44565 -.24503 .19162 -.11197 .01237 -.13637 S O 7 .28336 -.29228 -.06136 -.00371 -.00193 -.06816 PX O 7 .12162 .09325 .30566 .20481 .23422 .05680 PY O 7 -.01719 -.36964 .19511 -.27449 .05587 -.29578 PZ O 7 .43582 -.28315 -.19391 .07297 -.00897 -.16150
S H 1 .00142 .01862 .00021 -.02763 -.16842 .15973 S O 2 .00099 .03034 -.00058 .05469 .10964 -.14784 PX O 2 -.00023 .02568 -.00132 .07154 .01970 .05445 PY O 2 -.02339 -.54071 .00563 -.49944 .22096 -.31514 PZ O 2 -.26251 .02957 -.01136 -.00921 -.00125 -.00495 S S 3 .00012 .00123 .00000 .01849 -.67342 .02126 PX S 3 -.00020 .00083 -.00124 -.00639 -.07750 -.68466 PY S 3 -.00081 -.01348 .00062 .02434 .16655 -.26218 PZ S 3 .00707 -.00246 -.03545 .00059 .00514 .02009 S O 4 -.00177 -.04970 .00009 .03972 .10931 .16516 PX O 4 -.01582 -.54346 .00481 .40855 -.33298 -.11809 PY O 4 -.00363 .00214 -.00299 .03887 .02139 -.04317 PZ O 4 .21319 .01983 .11783 -.01277 .01146 .00177 S H 5 -.00060 -.00087 .00002 -.00545 -.13440 -.31231 S O 6 .02005 .00003 -.06541 -.04800 .03366 .00754 PX O 6 .61388 -.46004 .10722 -.02033 .08858 .27867 PY O 6 .06017 .04912 .41480 -.53079 -.23423 .08726 PZ O 6 -.18039 .10915 .55325 -.00800 .27617 .01785 S O 7 -.01983 .00702 .06592 -.04690 .03405 .00680 PX O 7 -.66882 -.41633 -.06397 -.01844 .06913 .27671 PY O 7 -.04743 .07186 -.43352 -.53230 -.22388 .08981 PZ O 7 -.14627 -.04375 .54256 -.00503 -.29241 -.03198 ROOT NO. 19 20 21 22 2.03787 3.32630 4.75872 5.09846 S H 1 .33696 .00505 -.41733 .55466 S O 2 -.14995 .00014 .08837 -.07536 PX O 2 .11748 .00210 -.33907 .45106 PY O 2 -.02757 .00581 -.02891 .10896 PZ O 2 .00309 -.13541 .00015 .00055 S S 3 -.22252 .00021 .07890 -.00075 PX S 3 .24259 .02676 .23189 .22477 PY S 3 -.63536 -.00716 -.28991 .24754 PZ S 3 -.01533 .80474 -.00709 -.00756 S O 4 -.12283 .00048 .07286 .09725 PX O 4 .22887 -.00737 .12480 -.00919 PY O 4 .07949 .00427 -.44958 -.35280 PZ O 4 -.00690 -.14190 -.01569 -.00704 S H 5 .14201 .00161 -.55848 -.45552 S O 6 .09138 .16265 .03237 -.02064 PX O 6 -.02398 .07872 -.05338 -.06588 PY O 6 .05341 -.26028 .03210 -.03834 PZ O 6 .33331 .23401 .08206 -.05299 S O 7 .08887 -.16481 .02951 -.01857 PX O 7 -.04837 -.06167 -.05968 -.06173 PY O 7 .07132 .24784 .03951 -.04362 PZ O 7 -.32392 .25588 -.07286 .05309 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 H .2985 .7015 2 O -.8291 6.8291 3 S 2.8844 3.1156 4 O -.7643 6.7643 5 H .3104 .6896 6 O -.9510 6.9510 7 O -.9489 6.9489 DIPOLE X Y Z TOTAL POINT-CHG. -.573 -1.595 -.044 1.695 HYBRID -.686 -.501 -.010 .849 SUM -1.259 -2.096 -.054 2.446 CARTESIAN COORDINATES
2 O .9502 .0000 .0000 3 S 1.8757 1.3451 .0000 4 O 3.2284 .4663 -.0638 5 H 3.1804 -.4909 -.0848 6 O 1.6749 1.9742 -1.1822 7 O 1.7582 1.9241 1.2181 DENSITY MATRIX IS 0 S H 1 S O 2 PX O 2 PY O 2 PZ O 2 S S 3 ------------------------------------------------------------------------------ S H 1 .701477 S O 2 .342575 1.860297 PX O 2 -.873336 .174927 1.328830 PY O 2 .048614 -.128365 -.085838 1.676724 PZ O 2 -.000035 -.000170 .000040 -.000938 1.963256 S S 3 -.016972 .073152 .130675 .303444 -.000062 .980634 PX S 3 -.026933 -.119805 -.025020 -.419790 -.001545 -.003573 PY S 3 .051525 -.216034 -.248618 -.344504 -.000381 -.001178 PZ S 3 .000003 .000095 -.000152 .001433 .218258 .000009 S O 4 .019763 -.010192 -.031755 .032037 .002670 .074183 PX O 4 -.114244 .083297 .065152 .094642 -.005440 -.361287 PY O 4 -.016497 .032671 -.001439 .018555 .000813 .136431 PZ O 4 .004093 -.002306 -.002713 -.002054 -.038330 .014815 S H 5 -.002043 .009769 .038146 -.062669 -.003206 -.017090 S O 6 -.004384 .013376 .016270 -.000603 .043658 .080470 PX O 6 -.015295 .055262 -.005303 .145526 .024538 .105076 PY O 6 -.070819 .081801 .044623 .174684 -.070507 -.300413 PZ O 6 -.012386 .022124 .011336 -.078841 .062216 .506401 S O 7 -.003700 .013231 .014497 .001812 -.045019 .080501 PX O 7 -.013229 .053413 -.006018 .151903 -.013402 .069170 PY O 7 -.073303 .083406 .047381 .168382 .067047 -.280006 PZ O 7 .007731 -.021678 -.007273 .072448 .070215 -.525153 0 PX S 3 PY S 3 PZ S 3 S O 4 PX O 4 PY O 4 ------------------------------------------------------------------------------ PX S 3 .722751 PY S 3 -.001373 .708933 PZ S 3 -.000636 .000501 .703255 S O 4 .225159 -.111777 -.009793 1.861841 PX O 4 -.377706 .416632 .028684 .151634 1.614172 PY O 4 .272510 -.014707 -.014636 .163242 .073451 1.329497 PZ O 4 .025581 -.019299 .227662 -.000991 .012901 -.017108 S H 5 -.053681 -.036822 .000889 .337412 -.097224 -.867395 S O 6 -.043232 .140179 -.259488 .011740 -.023694 -.002163 PX O 6 .457114 .088924 -.141292 -.096792 .149061 -.071072 PY O 6 .073541 .225513 .419323 .038533 -.172380 .013095 PZ O 6 -.121224 .418072 -.369602 .013730 .017557 -.028864 S O 7 -.025042 .129100 .267495 .011609 -.026538 -.000154 PX O 7 .471813 .055672 .084161 -.097635 .146383 -.068071 PY O 7 .041698 .260347 -.398114 .039285 -.167534 .008622 PZ O 7 .064280 -.395843 -.417701 -.005039 -.031072 .031004 1 0 PZ O 4 S H 5 S O 6 PX O 6 PY O 6 PZ O 6 ------------------------------------------------------------------------------ PZ O 4 1.958771 S H 5 -.017346 .689648 S O 6 .047351 .004634 1.925059 PX O 6 .016392 .084788 -.030653 1.801070 PY O 6 -.067605 -.021866 .085699 .034781 1.728855 PZ O 6 .066448 .033350 -.163399 -.077949 .203132 1.496037 S O 7 -.045688 .004739 .032300 .021091 -.083843 -.007967 PX O 7 -.023474 .082453 .021390 -.173584 -.043740 .016296 PY O 7 .076762 -.020740 -.084302 -.047519 -.005033 -.054195 PZ O 7 .073428 -.040409 .003035 .013018 .045153 .276407 0 S O 7 PX O 7 PY O 7 PZ O 7 ------------------------------------------------------ S O 7 1.925038 PX O 7 -.018972 1.810278 PY O 7 .079087 .018050 1.743676 PZ O 7 .168533 .056206 -.195423 1.469901 SIGMA-PI BOND-ORDER MATRIX S-SIGMA S-SIGMA P-SIGMA P-PI S-SIGMA P-SIGMA H 1 O 2 O 2 O 2 S 3 S 3 ------------------------------------------------------------------------------ S-SIGMA H 1 .910884 S-SIGMA O 2 .117358 .212811 P-SIGMA O 2 .762716 .000000 1.298902 P-PI O 2 .002363 .000000 .000000 .145336 S-SIGMA S 3 .000288 .005351 .105014 .004140 .999611 P-SIGMA S 3 .000066 .060460 .306899 .013301 .000000 1.712947 P-PI S 3 .003314 .000564 .003120 .081664 .000000 .000000 S-SIGMA O 4 .000391 .000104 .000613 .001429 .005503 .062450 P-SIGMA O 4 .013337 .007777 .006679 .006687 .142569 .343466 P-PI O 4 .000003 .000234 .000207 .001487 .006792 .009585 S-SIGMA H 5 .000004 .000095 .002582 .002811 .000292 .000001 S-SIGMA O 6 .000019 .000179 .000289 .001882 .006475 .088849 P-SIGMA O 6 .002807 .005285 .054189 .003963 .356705 .369414 P-PI O 6 .002596 .004950 .001768 .009580 .001026 .000166 S-SIGMA O 7 .000014 .000175 .000269 .001971 .006480 .088843 P-SIGMA O 7 .002898 .005380 .052674 .004477 .357920 .369305 P-PI O 7 .002710 .004900 .001884 .009580 .001054 .000139 P-PI S-SIGMA P-SIGMA P-PI S-SIGMA S-SIGMA S 3 O 4 O 4 O 4 H 5 O 6 ------------------------------------------------------------------------------ P-PI S 3 1.037389 S-SIGMA O 4 .000837 .207589 P-SIGMA O 4 .002146 .000000 1.376585 P-PI O 4 .089418 .000000 .000000 .157048 S-SIGMA H 5 .004237 .113847 .759251 .002876 .903681 S-SIGMA O 6 .000004 .000138 .000063 .002745 .000021 .109282 P-SIGMA O 6 .000461 .006281 .045356 .009938 .004984 .000000 P-PI O 6 .424963 .004761 .001872 .010386 .003795 .000000 S-SIGMA O 7 .000004 .000135 .000066 .002726 .000022 .001043 P-SIGMA O 7 .000472 .006370 .045474 .010237 .005067 .000031 P-PI O 7 .426185 .004731 .001842 .010413 .003795 .007543 P-SIGMA P-PI S-SIGMA P-SIGMA P-PI O 6 O 6 O 7 O 7 O 7 ------------------------------------------------------------------ P-SIGMA O 6 .938645 P-PI O 6 .000000 .510279 S-SIGMA O 7 .000030 .007508 .109287 P-SIGMA O 7 .076737 .002451 .000000 .939492 P-PI O 7 .002496 .034456 .000000 .000000 .511727 BONDING CONTRIBUTION OF EACH M.O. .8058 .7705 .7403 .6997 1.5402 1.6536 1.0158 .7966 .9097 .9110 .1130 .2730 .3358 .5376 .4393 .5396 -2.3405 -2.1020 -2.0213 -1.9152 -1.8534 -1.8491 BOND ORDERS AND VALENCIES 0 H 1 O 2 S 3 O 4 H 5 O 6 ------------------------------------------------------------------------------ H 1 .910884 O 2 .882437 1.657050 S 3 .003668 .580514 3.749946 O 4 .013731 .025216 .662767 1.741222 H 5 .000004 .005488 .004530 .875974 .903681 O 6 .005422 .082085 1.248064 .081540 .008801 1.558207 O 7 .005622 .081310 1.250403 .081993 .008884 .132294 0 O 7
------------------ O 7 1.560506 Yüklə 31,04 Kb. Dostları ilə paylaş:
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