SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Tue Feb 23 17:02:05 2021 No. of days remaining = 364 Empirical Formula: C28 H52 O8 Sb4 Br8 = 100 atoms MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Dibromo-dimethyl-acetylacetonato-antimony(v) (MBACSB10) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -489.72620 KCAL/MOL = -2049.01444 KJ/MOL H.o.F. per unit cell = -122.43155 KCAL, for 4 unit cells, unit cell = C7 H13 O2 Sb1 Br2 TOTAL ENERGY = -8779.84448 EV ELECTRONIC ENERGY = -22084032.63993 EV CORE-CORE REPULSION = 22075252.79544 EV VOLUME OF UNIT CELL = 668.438 CUBIC ANGSTROMS DENSITY = 2.041 GRAMS/CC A = 9.673 ANGSTROMS B = 7.642 ANGSTROMS C = 9.717 ANGSTROMS ALPHA = 89.528 DEGREES BETA = 111.463 DEGREES GAMMA = 90.505 DEGREES VOLUME OF CLUSTER = 1336.87654 ANGSTROMS**3 = 805.085 CM**3/MOLE GRADIENT NORM = 7.91058 = 0.79106 PER ATOM NO. OF FILLED LEVELS = 144 IONIZATION POTENTIAL = 10.095383 EV HOMO LUMO ENERGIES (EV) = -10.095 -1.389 MOLECULAR WEIGHT = 1642.9460 Pressure required to constrain translation vectors Tv( 101) Pressure: 0.03 GPa Tv( 102) Pressure: 0.15 GPa Tv( 103) Pressure: 0.25 GPa SCF CALCULATIONS = 25 WALL-CLOCK TIME = 7 MINUTES AND 1.441 SECONDS COMPUTATION TIME = 6 MINUTES AND 58.612 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Dibromo-dimethyl-acetylacetonato-antimony(v) (MBACSB10) Sb -0.05004180 +1 0.16140386 +1 -0.02758373 +1 Br 2.55492500 +1 0.23905592 +1 -0.03505813 +1 Br -0.25241149 +1 2.78098710 +1 -0.03454718 +1 O -0.05092102 +1 -1.97658052 +1 -0.01217944 +1 O -2.14268426 +1 -0.27915791 +1 -0.01331817 +1 C -0.40585310 +1 -4.28220417 +1 0.01240762 +1 C -0.93502998 +1 -2.89006243 +1 0.00982129 +1 C -2.30996950 +1 -2.62151827 +1 0.02723477 +1 C -2.85495825 +1 -1.33253813 +1 0.00810378 +1 C -4.32509278 +1 -1.09384204 +1 0.00661708 +1 C -0.24619826 +1 0.00138713 +1 -2.15406074 +1 C -0.22589922 +1 0.02444568 +1 2.10352908 +1 Sb 3.06021221 +1 -3.53551988 +1 3.82273403 +1 Br 0.47167821 +1 -3.42946278 +1 3.80340676 +1 Br 3.25884388 +1 -6.14575177 +1 3.86047507 +1 O 3.15560914 +1 -1.39194699 +1 3.79012336 +1 O 5.18549389 +1 -3.15517782 +1 3.82473285 +1 C 3.58053935 +1 0.90038250 +1 3.80016523 +1 C 4.06907410 +1 -0.50772896 +1 3.78386141 +1 C 5.43400561 +1 -0.81865675 +1 3.77234299 +1 C 5.93254949 +1 -2.12574592 +1 3.80179808 +1 C 7.39486374 +1 -2.41003533 +1 3.81629837 +1 C 3.27242760 +1 -3.43609624 +1 1.69812934 +1 C 3.23648748 +1 -3.36300815 +1 5.94431207 +1 H 0.69411533 +1 -4.30922698 +1 0.01260252 +1 H -0.75778838 +1 -4.84202168 +1 0.89505891 +1 H -0.75521686 +1 -4.84102179 +1 -0.87258103 +1 H -2.99271415 +1 -3.46720105 +1 0.05217256 +1 H -4.57374483 +1 -0.02266734 +1 0.00558437 +1 H -4.79923947 +1 -1.54451740 +1 -0.88160351 +1 H -4.80532830 +1 -1.54783847 +1 0.88882240 +1 H 0.73091599 +1 -0.11244501 +1 -2.67053560 +1 H -0.85178669 +1 -0.89027131 +1 -2.43592495 +1 H -0.76340234 +1 0.87236086 +1 -2.61007176 +1 H 0.75672833 +1 -0.06898615 +1 2.61361394 +1 H -0.81635529 +1 -0.87205096 +1 2.40169350 +1 H -0.75294547 +1 0.89363734 +1 2.55202691 +1 H 4.39983117 +1 1.63268835 +1 3.83492572 +1 H 2.97764276 +1 1.12497010 +1 2.90703104 +1 H 2.93630800 +1 1.08652031 +1 4.67460366 +1 H 6.14290952 +1 0.00409784 +1 3.74369774 +1 H 8.00139447 +1 -1.49489839 +1 3.81852569 +1 H 7.68344028 +1 -2.99480351 +1 4.70281774 +1 H 7.70036147 +1 -3.00072540 +1 2.94007444 +1 H 4.34180565 +1 -3.38671184 +1 1.39589698 +1 H 2.83058393 +1 -4.30641760 +1 1.17321834 +1 H 2.79769970 +1 -2.52176281 +1 1.28150002 +1 H 4.29242409 +1 -3.20739335 +1 6.25469482 +1 H 2.86916088 +1 -4.25486046 +1 6.49196750 +1 H 2.67557619 +1 -2.48511265 +1 6.33003300 +1 Sb -0.01649537 +1 0.13864687 +1 -7.71586918 +1 Br 2.59090798 +1 0.22318475 +1 -7.69288237 +1 Br -0.18204500 +1 2.76061668 +1 -7.71003471 +1 O -0.03149714 +1 -2.00007709 +1 -7.71402388 +1 O -2.11209541 +1 -0.29018401 +1 -7.73159679 +1 C -0.39994186 +1 -4.30424368 +1 -7.74705783 +1 C -0.92058397 +1 -2.90869588 +1 -7.74121726 +1 C -2.29371330 +1 -2.63218471 +1 -7.75747068 +1 C -2.83056141 +1 -1.33962218 +1 -7.74297980 +1 C -4.29963870 +1 -1.09337400 +1 -7.73230217 +1 C -0.16960076 +1 -0.01716437 +1 -9.84493379 +1 C -0.22518605 +1 -0.00849585 +1 -5.58827588 +1 Sb 3.10556438 +1 -3.54163324 +1 -3.82560221 +1 Br 0.51978224 +1 -3.42506682 +1 -3.81302388 +1 Br 3.30050431 +1 -6.15620068 +1 -3.82391306 +1 O 3.18859205 +1 -1.39575883 +1 -3.83151844 +1 O 5.22502424 +1 -3.14883037 +1 -3.83327960 +1 C 3.60813522 +1 0.90083068 +1 -3.84432492 +1 C 4.09820405 +1 -0.50663617 +1 -3.83724094 +1 C 5.46430763 +1 -0.81160527 +1 -3.83931475 +1 C 5.96865901 +1 -2.11626550 +1 -3.83612601 +1 C 7.43140867 +1 -2.39665252 +1 -3.83658598 +1 C 3.29423297 +1 -3.43066361 +1 -5.95228477 +1 C 3.30739095 +1 -3.42246723 +1 -1.70138562 +1 H 0.70007749 +1 -4.33784315 +1 -7.76225325 +1 H -0.74184205 +1 -4.85931152 +1 -6.85713526 +1 H -0.76457945 +1 -4.86369562 +1 -8.62476805 +1 H -2.98165648 +1 -3.47369719 +1 -7.77736600 +1 H -4.54239037 +1 -0.02095651 +1 -7.71800215 +1 H -4.78608033 +1 -1.53291178 +1 -8.61866523 +1 H -4.77376070 +1 -1.55414184 +1 -6.84931039 +1 H 0.81312012 +1 -0.18637148 +1 -10.33494441 +1 H -0.81551042 +1 -0.87483643 +1 -10.14185960 +1 H -0.61949790 +1 0.88168441 +1 -10.31689910 +1 H 0.74874074 +1 -0.10119723 +1 -5.06189232 +1 H -0.81895161 +1 -0.90630436 +1 -5.30068531 +1 H -0.75974923 +1 0.85965896 +1 -5.14644778 +1 H 4.42866909 +1 1.63335426 +1 -3.83918990 +1 H 2.99299857 +1 1.10489660 +1 -4.73416494 +1 H 2.97877059 +1 1.11143407 +1 -2.96598816 +1 H 6.16926828 +1 0.01514860 +1 -3.84120230 +1 H 8.03600269 +1 -1.48030908 +1 -3.84554406 +1 H 7.73179527 +1 -2.97500918 +1 -2.94977397 +1 H 7.72815636 +1 -2.99188412 +1 -4.71303582 +1 H 4.35986171 +1 -3.39869657 +1 -6.26975775 +1 H 2.82759673 +1 -4.28904870 +1 -6.47633362 +1 H 2.82769873 +1 -2.50667944 +1 -6.35640208 +1 H 4.37408999 +1 -3.36984812 +1 -1.39137587 +1 H 2.86162567 +1 -4.28899016 +1 -1.17222534 +1 H 2.82720341 +1 -2.50591582 +1 -1.29623337 +1 Tv -7.40197086 +1 6.22678681 +1 -0.04741058 +1 Tv 0.32226694 +1 0.05738633 +1 -15.28017810 +1 Tv 8.54172750 +1 4.63141202 +1 0.11749978 +1