SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:56:49 2021
No. of days remaining = 364
Empirical Formula: Sb16 Br48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(iii) bromide (SbBr3)
h=-62.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1093.87267 KCAL/MOL = -4576.76324 KJ/MOL
H.o.F. per unit cell = -68.36704 KCAL, for 16 unit cells, unit cell = Sb1 Br3
TOTAL ENERGY = -12696.14536 EV
ELECTRONIC ENERGY = -37478345.86576 EV
CORE-CORE REPULSION = 37465649.72040 EV
VOLUME OF UNIT CELL = 524.004 CUBIC ANGSTROMS
DENSITY = 4.582 GRAMS/CC
A = 4.853 ANGSTROMS
B = 12.956 ANGSTROMS
C = 8.335 ANGSTROMS
ALPHA = 89.580 DEGREES
BETA = 89.892 DEGREES
GAMMA = 90.006 DEGREES
VOLUME OF CLUSTER = 2096.01682 ANGSTROMS**3 = 1262.250 CM**3/MOLE
GRADIENT NORM = 14.36476 = 1.79559 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 9.332531 EV
HOMO LUMO ENERGIES (EV) = -9.333 -1.667
MOLECULAR WEIGHT = 5783.3920
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.38 GPa
Tv( 66) Pressure: 0.10 GPa
Tv( 67) Pressure: 0.30 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 29 MINUTES AND 18.031 SECONDS
COMPUTATION TIME = 29 MINUTES AND 3.850 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(iii) bromide (SbBr3)
h=-62.0 hr=crc
Sb 1.26677602 +1 0.53785120 +1 0.17049862 +1
Sb -3.16720343 +1 -1.72999276 +1 -4.62746379 +1
Sb -8.30339543 +1 -1.57479847 +1 -3.79240270 +1
Br 3.95398175 +1 -2.67633455 +1 -0.96387074 +1
Br -4.83457493 +1 -2.89763055 +1 -6.08415394 +1
Br -7.76521715 +1 -2.58012773 +1 -1.56213702 +1
Br 0.74263581 +1 1.50808873 +1 -2.07678239 +1
Br 0.92393457 +1 -1.84203163 +1 -3.02405382 +1
Br -4.53592183 +1 -1.74365670 +1 -2.54393750 +1
Br -5.89666705 +1 0.38190059 +1 -6.61008092 +1
Br 3.75031297 +1 0.64870069 +1 -0.02257052 +1
Br 3.63920357 +1 -3.82995068 +1 -4.49960823 +1
Br -1.80757214 +1 -3.73148014 +1 -4.02214220 +1
Br -10.78831146 +1 -1.72039200 +1 -3.61940423 +1
Br 1.05165654 +1 2.64643141 +1 1.48702798 +1
Sb 2.27764229 +1 -3.84390792 +1 -2.40999033 +1
Sb 3.45486004 +1 4.60464924 +1 -1.32461276 +1
Sb -0.97946063 +1 2.35380958 +1 -6.11969202 +1
Sb -6.11463462 +1 2.49368143 +1 -5.30265320 +1
Br 6.13669525 +1 1.40792916 +1 -2.45643440 +1
Br -2.66718544 +1 1.19879490 +1 -7.56473889 +1
Br -5.58225055 +1 1.50880211 +1 -3.06301269 +1
Br 2.95284315 +1 5.58745356 +1 -3.57260254 +1
Br 3.09491918 +1 2.22638723 +1 -4.49650726 +1
Br -2.33802330 +1 2.33061103 +1 -4.02825264 +1
Br -3.70255496 +1 4.46594933 +1 -8.11430119 +1
Br 5.93917689 +1 4.73435419 +1 -1.50077331 +1
Br 5.82529547 +1 0.26801464 +1 -6.00240836 +1
Br 0.37682051 +1 0.34704922 +1 -5.53064914 +1
Br -8.59866711 +1 2.38090093 +1 -5.11621643 +1
Br 3.21378915 +1 6.70701122 +1 -0.00597052 +1
Sb 4.46884027 +1 0.23003629 +1 -3.90953626 +1
Sb 7.41429529 +1 -3.97724713 +1 -3.22913413 +1
Sb 2.98584512 +1 -6.24162413 +1 -8.01572114 +1
Sb -2.15635306 +1 -6.09029952 +1 -7.19169039 +1
Br 10.09244490 +1 -7.19008205 +1 -4.39122551 +1
Br 1.32087486 +1 -7.41431140 +1 -9.47327655 +1
Br -1.62448452 +1 -7.08901069 +1 -4.95851164 +1
Br 6.87919063 +1 -2.99502660 +1 -5.46998837 +1
Br 7.07119135 +1 -6.35465879 +1 -6.43226493 +1
Br 1.61851713 +1 -6.25356052 +1 -5.92963053 +1
Br 0.25313482 +1 -4.13509699 +1 -10.00034421 +1
Br 9.89600183 +1 -3.87843289 +1 -3.44432502 +1
Br 9.77730373 +1 -8.34900005 +1 -7.92524047 +1
Br 4.34073627 +1 -8.24434748 +1 -7.41136258 +1
Br -4.64132272 +1 -6.22598124 +1 -7.00892913 +1
Br 7.20550428 +1 -1.87114783 +1 -1.91232574 +1
Sb 8.41901671 +1 -8.36480032 +1 -5.83412988 +1
Sb 9.59696504 +1 0.09728650 +1 -4.72271921 +1
Sb 5.16829837 +1 -2.15688045 +1 -9.50675334 +1
Sb 0.03338642 +1 -2.01894899 +1 -8.69897622 +1
Br 12.26820221 +1 -3.09988375 +1 -5.88507354 +1
Br 3.49402168 +1 -3.32730864 +1 -10.95236605 +1
Br 0.54984951 +1 -3.00429489 +1 -6.45506254 +1
Br 9.08395122 +1 1.08771141 +1 -6.96385962 +1
Br 9.24428111 +1 -2.27700245 +1 -7.90971572 +1
Br 3.80619602 +1 -2.18598092 +1 -7.41803854 +1
Br 2.44048277 +1 -0.05054551 +1 -11.51280709 +1
Br 12.08093799 +1 0.21018919 +1 -4.92501242 +1
Br 11.97105615 +1 -4.24612724 +1 -9.42368640 +1
Br 6.51676993 +1 -4.16787683 +1 -8.91108107 +1
Br -2.45087265 +1 -2.11970191 +1 -8.50750111 +1
Br 9.37708455 +1 2.20807463 +1 -3.41218580 +1
Sb 10.60663148 +1 -4.28501546 +1 -7.33520194 +1
Tv 4.34444185 +1 8.14341318 +1 -3.00176001 +1
Tv 6.67058224 +1 0.52898472 +1 11.09388135 +1
Tv 12.26338936 +1 -9.01215312 +1 -6.80145370 +1