SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:36:01 2021
No. of days remaining = 364
Empirical Formula: C20 H52 N8 Sb4 Cl12 S4 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trichloro-(tetramethylthiourea)-antimony(iii) (BAHZUF)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -444.75953 KCAL/MOL = -1860.87388 KJ/MOL
H.o.F. per unit cell = -111.18988 KCAL, for 4 unit cells, unit cell = C5 H13 N2 Sb1 Cl3 S1
TOTAL ENERGY = -9063.92784 EV
ELECTRONIC ENERGY = -28213230.81248 EV
CORE-CORE REPULSION = 28204166.88464 EV
VOLUME OF UNIT CELL = 1325.594 CUBIC ANGSTROMS
DENSITY = 1.811 GRAMS/CC
A = 8.349 ANGSTROMS
B = 16.178 ANGSTROMS
C = 10.804 ANGSTROMS
ALPHA = 101.322 DEGREES
BETA = 110.009 DEGREES
GAMMA = 94.976 DEGREES
GRADIENT NORM = 13.36386 = 1.33639 PER ATOM
NO. OF FILLED LEVELS = 150
IONIZATION POTENTIAL = 8.852527 EV
HOMO LUMO ENERGIES (EV) = -8.853 -3.013
MOLECULAR WEIGHT = 1445.3604
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.17 GPa
Tv( 102) Pressure: 0.39 GPa
Tv( 103) Pressure: 0.20 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 10 MINUTES AND 59.658 SECONDS
COMPUTATION TIME = 10 MINUTES AND 48.562 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trichloro-(tetramethylthiourea)-antimony(iii) (BAHZUF)
Sb 1.02595282 +1 -0.70911276 +1 -0.89679551 +1
Cl 4.93443280 +1 -1.31898418 +1 -1.45277488 +1
Cl -1.28328896 +1 -0.77553948 +1 -0.33841970 +1
Cl 0.61248204 +1 -1.05892465 +1 -3.22619275 +1
S 1.46578894 +1 1.44765341 +1 -0.80171893 +1
C -1.29198265 +1 3.70648892 +1 -0.62760311 +1
C -1.48977368 +1 6.17488596 +1 -0.93487789 +1
C -0.12000203 +1 4.77688377 +1 -2.43458839 +1
C -3.34468891 +1 4.34516324 +1 0.66180112 +1
C -2.04005948 +1 2.30660611 +1 1.17032746 +1
N -0.92314250 +1 4.85829527 +1 -1.20694777 +1
N -2.18909445 +1 3.51364260 +1 0.34409210 +1
Sb 6.10755520 +1 -5.98483524 +1 4.63355135 +1
Cl 8.56849016 +1 -5.93825818 +1 4.76564636 +1
Cl 3.66588197 +1 -6.04995681 +1 4.38382628 +1
Cl 6.28332343 +1 -6.09956773 +1 2.28752629 +1
S 6.13333649 +1 -3.63570362 +1 5.05060300 +1
C 4.61446053 +1 -2.46752951 +1 4.60697028 +1
C 6.16205367 +1 -0.72136743 +1 3.71442322 +1
C 4.73087312 +1 -1.99964703 +1 2.21845620 +1
C 3.10991173 +1 -0.82348828 +1 5.70172434 +1
C 3.99550929 +1 -2.64300837 +1 7.04400943 +1
N 4.94232301 +1 -1.53559661 +1 3.59766824 +1
N 4.31139860 +1 -1.71560879 +1 5.90765769 +1
Sb -1.09347931 +1 -1.31366368 +1 3.43991339 +1
Cl 1.27677145 +1 -1.47771544 +1 3.14353224 +1
Cl -3.76999585 +1 -3.93356522 +1 4.46603855 +1
Cl -1.11427391 +1 -3.29364209 +1 2.06028168 +1
S -1.01449359 +1 -2.32139271 +1 5.68189531 +1
C -1.94335345 +1 -3.79319221 +1 6.28267443 +1
C -1.59931507 +1 -6.16632660 +1 6.93405028 +1
C -0.47372762 +1 -5.26308616 +1 4.94615124 +1
C -3.99788826 +1 -4.58837492 +1 7.42386013 +1
C -3.40503894 +1 -2.25272195 +1 7.55119952 +1
N -1.33977652 +1 -4.98937429 +1 6.10069104 +1
N -2.92605742 +1 -3.59770111 +1 7.19411678 +1
Sb 0.96084197 +1 7.83136822 +1 2.63718356 +1
Cl 2.82610103 +1 9.18613295 +1 2.79153228 +1
Cl -1.35681878 +1 4.86315845 +1 3.41073552 +1
Cl 1.60934406 +1 6.16816074 +1 1.14709437 +1
S 1.35191638 +1 6.81362234 +1 4.72570228 +1
C 0.74134888 +1 5.22558466 +1 5.46038674 +1
C 1.68009967 +1 3.07485759 +1 6.19814966 +1
C 1.78407907 +1 3.69938349 +1 3.81175002 +1
C -0.90440565 +1 4.19722992 +1 6.96985196 +1
C -0.56918177 +1 6.63681528 +1 7.02323089 +1
N 1.32679257 +1 4.05488749 +1 5.15735206 +1
N -0.21521949 +1 5.35858111 +1 6.38978438 +1
H -0.69788814 +1 2.80045474 +1 -0.93596751 +1
H -0.71408245 +1 6.95021010 +1 -1.12274714 +1
H -1.79251276 +1 6.26759851 +1 0.12113704 +1
H -2.36097793 +1 6.39188521 +1 -1.58462733 +1
H 0.83225811 +1 5.32157542 +1 -2.27391068 +1
H 0.13125534 +1 3.73360415 +1 -2.70403005 +1
H -0.67441447 +1 5.20446907 +1 -3.29315023 +1
H -3.62317956 +1 5.01228597 +1 -0.16815168 +1
H -4.21283551 +1 3.67869229 +1 0.86196546 +1
H -3.18055550 +1 4.94762041 +1 1.57200272 +1
H -0.98474981 +1 1.98529690 +1 1.23113829 +1
H -2.66060719 +1 1.48134673 +1 0.77196270 +1
H -2.34539834 +1 2.52794172 +1 2.20635789 +1
H 3.71931306 +1 -3.09818553 +1 4.33497540 +1
H 6.76003219 +1 -0.92360556 +1 4.61691816 +1
H 5.84806606 +1 0.34262105 +1 3.76768420 +1
H 6.84409408 +1 -0.85126670 +1 2.85778579 +1
H 5.51888577 +1 -2.68960896 +1 1.87117425 +1
H 3.74444466 +1 -2.49344487 +1 2.11750742 +1
H 4.71250373 +1 -1.12073322 +1 1.54513267 +1
H 3.20377287 +1 -0.25188700 +1 4.75595248 +1
H 2.18045880 +1 -1.41093319 +1 5.69476423 +1
H 3.05663005 +1 -0.08121647 +1 6.51773533 +1
H 4.90384516 +1 -3.10338125 +1 7.46355600 +1
H 3.28881663 +1 -3.43452307 +1 6.73497772 +1
H 3.51256066 +1 -2.08339668 +1 7.86842466 +1
H -4.39931600 +1 -5.68384187 +1 4.21134745 +1
H -0.65830668 +1 -6.73293632 +1 7.07349941 +1
H -2.34575276 +1 -6.83626037 +1 6.47167203 +1
H -1.92959228 +1 -5.87514026 +1 7.94899744 +1
H 0.45143540 +1 -4.65344761 +1 4.97891729 +1
H -0.14892348 +1 -6.31703612 +1 4.94452446 +1
H -1.01222689 +1 -5.10459598 +1 3.99167659 +1
H -3.96068553 +1 -4.92648480 +1 8.47455036 +1
H -3.95059072 +1 -5.45205668 +1 6.74693707 +1
H -4.99062157 +1 -4.12022295 +1 7.23943410 +1
H -2.58382726 +1 -1.53258928 +1 7.70760100 +1
H -3.94156311 +1 -2.31210352 +1 8.51837198 +1
H -4.10421660 +1 -1.86824126 +1 6.78110176 +1
H -2.31010490 +1 4.39512789 +1 4.19738722 +1
H 2.73037545 +1 2.73903011 +1 6.05229468 +1
H 1.02667005 +1 2.18271481 +1 6.13376464 +1
H 1.63449818 +1 3.49838542 +1 7.21991021 +1
H 2.73121930 +1 4.20480295 +1 3.54930452 +1
H 1.95548071 +1 2.60079949 +1 3.75811617 +1
H 1.02030950 +1 3.89567337 +1 3.04026957 +1
H -0.45235446 +1 3.89964445 +1 7.93813372 +1
H -0.90511769 +1 3.32557219 +1 6.28618362 +1
H -1.97004889 +1 4.44983855 +1 7.15262692 +1
H 0.29634476 +1 7.30898496 +1 7.18154387 +1
H -0.99247856 +1 6.46074626 +1 8.03274212 +1
H -1.32937892 +1 7.16738392 +1 6.41811115 +1
Tv 5.51032301 +1 -2.20644361 +1 -5.87103043 +1
Tv -2.42168509 +1 14.87982417 +1 -5.86946803 +1
Tv -9.55685773 +1 -4.63836053 +1 -1.96970606 +1