SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:59:41 2021
No. of days remaining = 364
Empirical Formula: B16 Br48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron tribromide (BBr3) (ICSD 24727)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1268.10581 KCAL/MOL = -5305.75469 KJ/MOL
H.o.F. per unit cell = -79.25661 KCAL, for 16 unit cells, unit cell = B1 Br3
TOTAL ENERGY = -11633.94631 EV
ELECTRONIC ENERGY = -33817993.36802 EV
CORE-CORE REPULSION = 33806359.42172 EV
VOLUME OF UNIT CELL = 185.172 CUBIC ANGSTROMS
DENSITY = 4.493 GRAMS/CC
A = 5.975 ANGSTROMS
B = 5.990 ANGSTROMS
C = 5.983 ANGSTROMS
ALPHA = 89.425 DEGREES
BETA = 89.662 DEGREES
GAMMA = 120.132 DEGREES
VOLUME OF CLUSTER = 1481.37483 ANGSTROMS**3 = 892.104 CM**3/MOLE
GRADIENT NORM = 30.45105 = 3.80638 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.974714 EV
HOMO LUMO ENERGIES (EV) = -9.975 -2.964
MOLECULAR WEIGHT = 4008.3520
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.99 GPa
Tv( 66) Pressure: 0.53 GPa
Tv( 67) Pressure: 0.58 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 27 MINUTES AND 27.875 SECONDS
COMPUTATION TIME = 27 MINUTES AND 15.206 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron tribromide (BBr3) (ICSD 24727)
B 0.09155065 +1 0.05656431 +1 0.20202340 +1
B -3.25691328 +1 1.19802402 +1 -2.74169595 +1
Br -1.10127090 +1 0.31168456 +1 1.66476787 +1
Br -4.47935664 +1 2.65691163 +1 -2.74478546 +1
Br 0.06351892 +1 1.26850202 +1 -1.26548564 +1
Br -2.05511791 +1 0.95957044 +1 -4.19899072 +1
Br 1.31163939 +1 -1.40507816 +1 0.21370750 +1
Br -3.23373353 +1 -0.02394039 +1 -1.28280990 +1
B -3.68604421 +1 0.81704694 +1 4.78535830 +1
B -7.01825403 +1 1.96535850 +1 1.84151421 +1
Br -4.88673316 +1 1.05863187 +1 6.24117288 +1
Br -8.23065170 +1 3.43215690 +1 1.82147923 +1
Br -3.70336188 +1 2.03028412 +1 3.31844886 +1
Br -5.80726382 +1 1.70366063 +1 0.39611538 +1
Br -2.45863333 +1 -0.63993672 +1 4.79120778 +1
Br -7.00800289 +1 0.75584229 +1 3.31317226 +1
B 3.96582411 +1 -4.52914831 +1 0.20662699 +1
B 0.61295677 +1 -3.36798159 +1 -2.74787149 +1
Br 2.77292584 +1 -4.25733584 +1 1.66629058 +1
Br -0.61312537 +1 -1.91208642 +1 -2.75983870 +1
Br 3.93420162 +1 -3.32503981 +1 -1.26620610 +1
Br 1.80854558 +1 -3.61534198 +1 -4.20819865 +1
Br 5.18678605 +1 -5.98798077 +1 0.23104930 +1
Br 0.63670148 +1 -4.57778809 +1 -1.28087712 +1
B 0.18876385 +1 -3.76997922 +1 4.78813306 +1
B -3.14642879 +1 -2.59584750 +1 1.83821808 +1
Br -1.01368450 +1 -3.51150539 +1 6.24063385 +1
Br -4.36472745 +1 -1.13483300 +1 1.80571533 +1
Br 0.16997357 +1 -2.56073976 +1 3.31919584 +1
Br -1.94273099 +1 -2.86772240 +1 0.38932793 +1
Br 1.41525907 +1 -5.22390227 +1 4.80548605 +1
Br -3.13740295 +1 -3.80021588 +1 3.31111588 +1
B 4.17463044 +1 3.41590152 +1 3.06802751 +1
B 0.79477958 +1 4.52756118 +1 0.10779075 +1
Br 2.97350195 +1 3.67421055 +1 4.52269150 +1
Br -0.42358683 +1 5.99025341 +1 0.10282189 +1
Br 4.14775966 +1 4.61812934 +1 1.59279006 +1
Br 1.99241716 +1 4.28075831 +1 -1.35048928 +1
Br 5.39080776 +1 1.95166132 +1 3.08823517 +1
Br 0.81552801 +1 3.31154091 +1 1.57126620 +1
B 0.39629941 +1 4.17597002 +1 7.64859119 +1
B -2.96407322 +1 5.29946701 +1 4.69408657 +1
Br -0.81162633 +1 4.42151129 +1 9.09740302 +1
Br -4.17346586 +1 6.76860812 +1 4.67186745 +1
Br 0.38379593 +1 5.38376435 +1 6.17734064 +1
Br -1.75637939 +1 5.03182799 +1 3.24773960 +1
Br 1.61769911 +1 2.71529540 +1 7.66338773 +1
Br -2.95885720 +1 4.09030002 +1 6.16515508 +1
B 8.04904172 +1 -1.16867454 +1 3.07279731 +1
B 4.66451929 +1 -0.03780335 +1 0.10142159 +1
Br 6.84287344 +1 -0.89499599 +1 4.52127933 +1
Br 3.44363783 +1 1.42165983 +1 0.08809316 +1
Br 8.02241614 +1 0.02670224 +1 1.59338830 +1
Br 5.85971323 +1 -0.29076781 +1 -1.35757316 +1
Br 9.26393838 +1 -2.63110284 +1 3.10438128 +1
Br 4.68831612 +1 -1.24161650 +1 1.57290583 +1
B 4.27338240 +1 -0.40811847 +1 7.65066072 +1
B 0.90525527 +1 0.73601724 +1 4.69035091 +1
Br 3.05917031 +1 -0.14760857 +1 9.09245465 +1
Br -0.30767194 +1 2.20079156 +1 4.65576106 +1
Br 4.25809317 +1 0.79102658 +1 6.17443296 +1
Br 2.10901996 +1 0.46123042 +1 3.24268175 +1
Br 5.49414193 +1 -1.86715458 +1 7.67746878 +1
Br 0.91409390 +1 -0.46369626 +1 6.16667922 +1
Tv -7.53412548 +1 1.48358207 +1 9.15707441 +1
Tv 7.73189189 +1 -9.15114644 +1 -0.00458061 +1
Tv 8.11961948 +1 6.70027783 +1 5.68709601 +1