SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:53:02 2021
No. of days remaining = 364
Empirical Formula: C16 H32 Cl8 Sb8 S16 = 80 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2-Chloro-1,3-dithia-2-stibacyclopentane (CLSSBP10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -358.95541 KCAL/MOL = -1501.86942 KJ/MOL
H.o.F. per unit cell = -44.86943 KCAL, for 8 unit cells, unit cell = C2 H4 Cl1 Sb1 S2
TOTAL ENERGY = -8361.00927 EV
ELECTRONIC ENERGY = -18124252.57883 EV
CORE-CORE REPULSION = 18115891.56956 EV
VOLUME OF UNIT CELL = 724.828 CUBIC ANGSTROMS
DENSITY = 2.285 GRAMS/CC
A = 10.075 ANGSTROMS
B = 10.475 ANGSTROMS
C = 7.006 ANGSTROMS
ALPHA = 90.104 DEGREES
BETA = 101.409 DEGREES
GAMMA = 89.759 DEGREES
VOLUME OF CLUSTER = 1449.65593 ANGSTROMS**3 = 873.003 CM**3/MOLE
GRADIENT NORM = 4.90038 = 0.54788 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.479366 EV
HOMO LUMO ENERGIES (EV) = -9.479 -1.721
MOLECULAR WEIGHT = 1995.0128
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.07 GPa
Tv( 82) Pressure: 0.01 GPa
Tv( 83) Pressure: 0.05 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 12 MINUTES AND 31.375 SECONDS
COMPUTATION TIME = 12 MINUTES AND 25.115 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2-Chloro-1,3-dithia-2-stibacyclopentane (CLSSBP10)
Cl -0.05566984 +1 0.45072857 +1 -0.11149125 +1
C 4.47735628 +1 0.23507210 +1 -0.04537729 +1
C 3.99552868 +1 1.66851359 +1 0.00951340 +1
H 5.33322520 +1 0.05829970 +1 0.64142796 +1
H 4.84529567 +1 -0.00786967 +1 -1.06599456 +1
H 4.85103766 +1 2.36806624 +1 0.14250370 +1
H 3.51856487 +1 1.97992024 +1 -0.94412579 +1
Sb 1.52521249 +1 0.06816772 +1 1.60148534 +1
S 3.16790007 +1 -1.06195733 +1 0.32416104 +1
S 2.82625562 +1 2.04006563 +1 1.43576808 +1
Cl 5.62186671 +1 -5.60963063 +1 -0.64374608 +1
C 2.89511348 +1 -6.99348382 +1 -4.03820677 +1
C 2.65475701 +1 -7.79306084 +1 -2.77635830 +1
H 1.94533475 +1 -6.72403441 +1 -4.54896589 +1
H 3.47539951 +1 -7.59520212 +1 -4.77120926 +1
H 1.79906937 +1 -8.49152538 +1 -2.90719740 +1
H 3.52012449 +1 -8.44455129 +1 -2.53042482 +1
Sb 3.57594856 +1 -4.83128347 +1 -1.52516501 +1
S 3.89018237 +1 -5.41678093 +1 -3.79873764 +1
S 2.21640108 +1 -6.75273105 +1 -1.27127770 +1
Cl 0.60462050 +1 -3.88821922 +1 1.18895705 +1
C -3.95817978 +1 -3.78911895 +1 0.97483107 +1
C -3.43130160 +1 -5.20589798 +1 0.90728373 +1
H -4.78318891 +1 -3.61604538 +1 0.25044551 +1
H -4.38773611 +1 -3.58376425 +1 1.97970671 +1
H -4.25898436 +1 -5.92736309 +1 0.72930221 +1
H -2.97749240 +1 -5.52276122 +1 1.87012755 +1
Sb -0.94831158 +1 -3.49969585 +1 -0.54469585 +1
S -2.66301174 +1 -2.45188516 +1 0.71117510 +1
S -2.20319135 +1 -5.50793645 +1 -0.48583187 +1
Cl -0.29655476 +1 -1.78177048 +1 -6.83336861 +1
C 2.34515253 +1 -0.40632172 +1 -3.38215632 +1
C 2.57415613 +1 0.43040216 +1 -4.62182549 +1
H 3.29827513 +1 -0.65706626 +1 -2.86840337 +1
H 1.73652636 +1 0.15821815 +1 -2.64255499 +1
H 3.40534445 +1 1.15337691 +1 -4.46344458 +1
H 1.69175774 +1 1.06060703 +1 -4.86295317 +1
Sb 1.76035639 +1 -2.53330845 +1 -5.95133329 +1
S 1.40515260 +1 -2.00874627 +1 -3.66931189 +1
S 3.06394453 +1 -0.56315172 +1 -6.14266909 +1
Cl -6.12245291 +1 0.53733113 +1 -3.68200276 +1
C -1.57393445 +1 0.40527554 +1 -3.51350520 +1
C -2.08838239 +1 1.82698520 +1 -3.45078344 +1
H -0.73687759 +1 0.23412256 +1 -2.80268443 +1
H -1.16817568 +1 0.18712891 +1 -4.52530527 +1
H -1.25180846 +1 2.54309928 +1 -3.29124128 +1
H -2.55112328 +1 2.14073842 +1 -4.41075891 +1
Sb -4.56365427 +1 0.15254330 +1 -1.95084537 +1
S -2.86950630 +1 -0.92230698 +1 -3.20824005 +1
S -3.29514101 +1 2.15112476 +1 -2.04461577 +1
Cl -0.42513107 +1 -5.47045165 +1 -4.12270244 +1
C -3.14513462 +1 -6.83990507 +1 -7.53666629 +1
C -3.40496348 +1 -7.64090200 +1 -6.27961970 +1
H -4.08730766 +1 -6.55708292 +1 -8.05341346 +1
H -2.56771113 +1 -7.44604844 +1 -8.26864363 +1
H -4.26966541 +1 -8.32643233 +1 -6.41900481 +1
H -2.54982232 +1 -8.30471224 +1 -6.03275136 +1
Sb -2.46464580 +1 -4.68779255 +1 -5.01231254 +1
S -2.13069649 +1 -5.27868399 +1 -7.28245454 +1
S -3.83710524 +1 -6.60319417 +1 -4.77108584 +1
Cl -5.47684436 +1 -3.79467206 +1 -2.40123593 +1
C -10.01966972 +1 -3.63169273 +1 -2.48699847 +1
C -9.51854804 +1 -5.05774497 +1 -2.55832935 +1
H -10.86854022 +1 -3.45328278 +1 -3.18211242 +1
H -10.40649208 +1 -3.41087916 +1 -1.46830076 +1
H -10.36357990 +1 -5.76594981 +1 -2.70814140 +1
H -9.04392098 +1 -5.37579874 +1 -1.60588384 +1
Sb -7.05874652 +1 -3.40166515 +1 -4.10850937 +1
S -8.72008511 +1 -2.31369560 +1 -2.81599924 +1
S -8.33445432 +1 -5.39302014 +1 -3.98147749 +1
Cl -6.33319209 +1 -1.65228092 +1 -10.30888527 +1
C -3.69680878 +1 -0.24206572 +1 -6.89240559 +1
C -3.48712689 +1 0.58540513 +1 -8.14183392 +1
H -2.73782501 +1 -0.47378735 +1 -6.38011173 +1
H -4.30977714 +1 0.32176782 +1 -6.15582332 +1
H -2.66586129 +1 1.32196657 +1 -7.99486786 +1
H -4.38071654 +1 1.19921482 +1 -8.38537137 +1
Sb -4.26767237 +1 -2.39701944 +1 -9.43863987 +1
S -4.61404071 +1 -1.86146645 +1 -7.15786840 +1
S -2.99004869 +1 -0.41443871 +1 -9.65653216 +1
Tv 3.74305915 +1 9.12335318 +1 -2.06290434 +1
Tv -4.81302997 +1 3.93026412 +1 8.43348921 +1
Tv -12.09283759 +1 0.30090135 +1 -7.07335748 +1