SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:20:30 2021
No. of days remaining = 364
Empirical Formula: Sn8 Br32 = 40 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(iv) tetrabromide (SnBr4) (ICSD 51570)
h=-90.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -796.87426 KCAL/MOL = -3334.12190 KJ/MOL
H.o.F. per unit cell = -99.60928 KCAL, for 8 unit cells, unit cell = Sn1 Br4
TOTAL ENERGY = -7872.25975 EV
ELECTRONIC ENERGY = -22373194.57160 EV
CORE-CORE REPULSION = 22365322.31185 EV
VOLUME OF UNIT CELL = 573.596 CUBIC ANGSTROMS
DENSITY = 5.076 GRAMS/CC
A = 9.593 ANGSTROMS
B = 6.342 ANGSTROMS
C = 9.584 ANGSTROMS
ALPHA = 90.015 DEGREES
BETA = 100.340 DEGREES
GAMMA = 89.488 DEGREES
VOLUME OF CLUSTER = 1147.19197 ANGSTROMS**3 = 690.855 CM**3/MOLE
GRADIENT NORM = 4.44588 = 0.70295 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.289187 EV
HOMO LUMO ENERGIES (EV) = -9.289 -0.899
MOLECULAR WEIGHT = 3506.4480
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.01 GPa
Tv( 42) Pressure: -0.02 GPa
Tv( 43) Pressure: 0.04 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 3 MINUTES AND 28.385 SECONDS
COMPUTATION TIME = 3 MINUTES AND 24.795 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(iv) tetrabromide (SnBr4) (ICSD 51570)
h=-90.1 hr=crc
Sn -0.27994815 +1 -0.06618482 +1 -0.09497439 +1
Sn -1.23618502 +1 -4.45677899 +1 3.54545190 +1
Sn -4.65632945 +1 -0.46216652 +1 3.56840250 +1
Sn 4.21129817 +1 -4.32916258 +1 1.73682308 +1
Br -0.80344145 +1 -2.38680586 +1 -0.11576485 +1
Br -0.71847867 +1 -2.13502457 +1 3.52804365 +1
Br -4.12450082 +1 1.85673275 +1 3.60556805 +1
Br 3.68116470 +1 -6.64950822 +1 1.75750018 +1
Br -1.18453622 +1 1.04208974 +1 -1.99812204 +1
Br -2.52647368 +1 -5.03630933 +1 1.63113149 +1
Br -3.75489230 +1 -1.59303165 +1 5.46087108 +1
Br 5.49323993 +1 -3.73988794 +1 3.65541444 +1
Br 2.08240110 +1 0.22954136 +1 -0.11218190 +1
Br -2.52047813 +1 -5.01720677 +1 5.47904947 +1
Br -7.02017740 +1 -0.75487632 +1 3.58262662 +1
Br 5.48902293 +1 -3.78020704 +1 -0.19340679 +1
Br -1.19064311 +1 1.03372619 +1 1.81162373 +1
Br 0.72186537 +1 -5.81233536 +1 3.50656244 +1
Br -3.74679077 +1 -1.56243285 +1 1.66149628 +1
Br 2.26026880 +1 -2.96187675 +1 1.77675456 +1
Sn -3.40154520 +1 0.69624333 +1 -5.55067143 +1
Sn -4.36884188 +1 -3.68337702 +1 -1.90621936 +1
Sn -7.77178983 +1 0.29595733 +1 -1.90339654 +1
Sn 1.07740573 +1 -3.55426040 +1 -3.71217009 +1
Br -3.92012329 +1 -1.62509555 +1 -5.57696416 +1
Br -3.84496245 +1 -1.36238324 +1 -1.92374996 +1
Br -7.24985660 +1 2.61597728 +1 -1.86379884 +1
Br 0.55248601 +1 -5.87347330 +1 -3.69263543 +1
Br -4.30191432 +1 1.80220006 +1 -7.46042337 +1
Br -5.64655986 +1 -4.27268440 +1 -3.82537086 +1
Br -6.87776306 +1 -0.81376717 +1 0.00519427 +1
Br 2.37810522 +1 -2.96861914 +1 -1.80703785 +1
Br -1.03922431 +1 0.99311541 +1 -5.57127561 +1
Br -5.64871441 +1 -4.24366331 +1 0.02257168 +1
Br -10.13366763 +1 -0.00181687 +1 -1.88207502 +1
Br 2.35441857 +1 -3.01304726 +1 -5.64938722 +1
Br -4.31520370 +1 1.79724515 +1 -3.64518397 +1
Br -2.41345933 +1 -5.04313907 +1 -1.94757230 +1
Br -6.85563867 +1 -0.81232956 +1 -3.80230621 +1
Br -0.87920432 +1 -2.19549931 +1 -3.67806655 +1
Tv -4.75502120 +1 7.48501166 +1 3.65919295 +1
Tv -6.24713985 +1 1.52190658 +1 -10.93406718 +1
Tv 7.61929976 +1 4.45915166 +1 -3.72975034 +1