SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:25:05 2021
No. of days remaining = 364
Empirical Formula: C16 H32 I8 Sb8 S16 = 80 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iodo-(ethane-1,2-dithiolato)-antimony (AFOFAD)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -176.22008 KCAL/MOL = -737.30483 KJ/MOL
H.o.F. per unit cell = -22.02751 KCAL, for 8 unit cells, unit cell = C2 H4 I1 Sb1 S2
TOTAL ENERGY = -8012.61869 EV
ELECTRONIC ENERGY = -18051318.37549 EV
CORE-CORE REPULSION = 18043305.75680 EV
VOLUME OF UNIT CELL = 844.716 CUBIC ANGSTROMS
DENSITY = 2.680 GRAMS/CC
A = 9.590 ANGSTROMS
B = 10.976 ANGSTROMS
C = 8.120 ANGSTROMS
ALPHA = 89.899 DEGREES
BETA = 98.808 DEGREES
GAMMA = 89.947 DEGREES
VOLUME OF CLUSTER = 1689.43110 ANGSTROMS**3 = 1017.399 CM**3/MOLE
GRADIENT NORM = 9.80364 = 1.09608 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.081370 EV
HOMO LUMO ENERGIES (EV) = -9.081 -1.855
MOLECULAR WEIGHT = 2726.6248
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.19 GPa
Tv( 82) Pressure: 0.11 GPa
Tv( 83) Pressure: 0.39 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 14 MINUTES AND 3.977 SECONDS
COMPUTATION TIME = 13 MINUTES AND 58.253 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iodo-(ethane-1,2-dithiolato)-antimony (AFOFAD)
I -0.25817878 +1 -0.15804295 +1 -0.93564552 +1
Sb 2.46845464 +1 0.03713177 +1 -0.59388074 +1
S 2.62738958 +1 2.35514997 +1 -0.08900096 +1
S 2.68441706 +1 -0.43265278 +1 1.72728201 +1
C 2.42612895 +1 2.44267877 +1 1.77853773 +1
H 2.97757293 +1 3.36572485 +1 2.07195226 +1
H 1.35993228 +1 2.64742875 +1 2.01090384 +1
C 2.95726438 +1 1.24520966 +1 2.53731580 +1
H 2.46907183 +1 1.16158486 +1 3.53181053 +1
H 4.04450381 +1 1.34505915 +1 2.74353475 +1
I -0.87606156 +1 2.00783212 +1 -7.47488722 +1
Sb -0.94933484 +1 0.75000786 +1 -5.02005529 +1
S -1.23886712 +1 -1.50039976 +1 -5.72983296 +1
S 1.35840005 +1 0.28315577 +1 -4.66569402 +1
C 0.51382643 +1 -2.14444552 +1 -5.97030045 +1
H 0.43191867 +1 -3.24627457 +1 -5.82520839 +1
H 0.80119929 +1 -2.01126186 +1 -7.03392934 +1
C 1.53615422 +1 -1.55797409 +1 -5.01974502 +1
H 2.56475106 +1 -1.66695780 +1 -5.42516975 +1
H 1.53927671 +1 -2.09281554 +1 -4.04612170 +1
I 8.76189946 +1 2.82128996 +1 -2.22730618 +1
Sb 6.04908441 +1 2.58178861 +1 -2.64124829 +1
S 5.93109055 +1 0.27043703 +1 -3.18608269 +1
S 5.89799979 +1 3.08296529 +1 -4.96134441 +1
C 6.21982674 +1 0.21470691 +1 -5.04440461 +1
H 5.70187713 +1 -0.71541919 +1 -5.37682686 +1
H 7.29967272 +1 0.03494297 +1 -5.22961905 +1
C 5.70070747 +1 1.41362810 +1 -5.81004966 +1
H 6.23354438 +1 1.52245431 +1 -6.77853566 +1
H 4.62668177 +1 1.29851800 +1 -6.07081738 +1
I 3.36953872 +1 -6.05558428 +1 7.71071845 +1
Sb 3.50825646 +1 -4.83766718 +1 5.24214349 +1
S 3.77476273 +1 -2.57747165 +1 5.92448575 +1
S 1.19841350 +1 -4.39522227 +1 4.86326561 +1
C 2.01342391 +1 -1.97717962 +1 6.20531875 +1
H 2.07018717 +1 -0.87074588 +1 6.07805600 +1
H 1.74517702 +1 -2.13383113 +1 7.27130496 +1
C 0.98898330 +1 -2.56691952 +1 5.25986625 +1
H -0.03507083 +1 -2.48891511 +1 5.68146513 +1
H 0.95974255 +1 -2.01355736 +1 4.29661129 +1
I -2.56930133 +1 6.12747099 +1 3.55301102 +1
Sb 0.13369700 +1 6.34878309 +1 4.03029609 +1
S 0.24401350 +1 8.66503853 +1 4.56932595 +1
S 0.25893105 +1 5.85751029 +1 6.35601413 +1
C 0.00752819 +1 8.72797700 +1 6.43483866 +1
H 0.54766809 +1 9.65099186 +1 6.75038945 +1
H -1.06387272 +1 8.92057413 +1 6.65147334 +1
C 0.53564217 +1 7.52500456 +1 7.18582983 +1
H 0.04668733 +1 7.43388357 +1 8.17916714 +1
H 1.62246549 +1 7.62105771 +1 7.39795216 +1
I -3.17723517 +1 8.28535005 +1 -2.98798169 +1
Sb -3.32706694 +1 7.07200225 +1 -0.51531750 +1
S -3.67867726 +1 4.81859562 +1 -1.18736030 +1
S -1.03075619 +1 6.54831283 +1 -0.15065204 +1
C -1.94420513 +1 4.13123926 +1 -1.43143265 +1
H -2.05249801 +1 3.03328953 +1 -1.27426326 +1
H -1.66018548 +1 4.24771497 +1 -2.49809242 +1
C -0.90253661 +1 4.70085525 +1 -0.49289530 +1
H 0.11957480 +1 4.56143143 +1 -0.90461430 +1
H -0.90601523 +1 4.17732065 +1 0.48753680 +1
I 6.42088159 +1 9.06234680 +1 2.29995168 +1
Sb 3.70041588 +1 8.87961608 +1 1.92360834 +1
S 3.53286462 +1 6.56906118 +1 1.38274101 +1
S 3.54438420 +1 9.37797141 +1 -0.39801669 +1
C 3.81503728 +1 6.50363072 +1 -0.47504342 +1
H 3.28036936 +1 5.58202223 +1 -0.80366517 +1
H 4.89082559 +1 6.30438358 +1 -0.66413911 +1
C 3.31159656 +1 7.70958497 +1 -1.23912734 +1
H 3.83893278 +1 7.80861041 +1 -2.21115284 +1
H 2.23358014 +1 7.61280599 +1 -1.49095490 +1
I 1.01963149 +1 0.22239768 +1 12.26676055 +1
Sb 1.11683381 +1 1.49018771 +1 9.81851378 +1
S 1.41645701 +1 3.74187241 +1 10.51710028 +1
S -1.19785469 +1 1.95852713 +1 9.49604799 +1
C -0.33159527 +1 4.37658104 +1 10.80915830 +1
H -0.25686756 +1 5.47975279 +1 10.66401889 +1
H -0.58872498 +1 4.23992004 +1 11.88037328 +1
C -1.37949129 +1 3.79100228 +1 9.88696032 +1
H -2.39430547 +1 3.88622735 +1 10.32869715 +1
H -1.42231379 +1 4.33547078 +1 8.91901905 +1
Tv -5.99896216 +1 -6.65640087 +1 3.41762398 +1
Tv -7.42899034 +1 2.78631724 +1 -7.58464081 +1
Tv -4.71071800 +1 12.54153502 +1 9.18002134 +1