SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:02:46 2021
No. of days remaining = 365
Empirical Formula: P8 Br40 = 48 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus(v) pentabromide (PBr5) (ICSD 22140)
h=-64.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -680.64000 KCAL/MOL = -2847.79777 KJ/MOL
H.o.F. per unit cell = -85.08000 KCAL, for 8 unit cells, unit cell = P1 Br5
TOTAL ENERGY = -10330.23291 EV
ELECTRONIC ENERGY = -26418967.93353 EV
CORE-CORE REPULSION = 26408637.70062 EV
VOLUME OF UNIT CELL = 626.029 CUBIC ANGSTROMS
DENSITY = 4.568 GRAMS/CC
A = 7.095 ANGSTROMS
B = 17.471 ANGSTROMS
C = 5.080 ANGSTROMS
ALPHA = 90.105 DEGREES
BETA = 90.117 DEGREES
GAMMA = 96.231 DEGREES
VOLUME OF CLUSTER = 1252.05842 ANGSTROMS**3 = 754.007 CM**3/MOLE
GRADIENT NORM = 10.91651 = 1.57566 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 8.577017 EV
HOMO LUMO ENERGIES (EV) = -8.577 -1.732
MOLECULAR WEIGHT = 3443.9501
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.02 GPa
Tv( 50) Pressure: 0.50 GPa
Tv( 51) Pressure: 0.25 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 26 MINUTES AND 32.051 SECONDS
COMPUTATION TIME = 26 MINUTES AND 13.897 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus(v) pentabromide (PBr5) (ICSD 22140)
h=-64.5 hr=crc
P -0.17697050 +1 -0.06580905 +1 -0.28443616 +1
P 0.10465743 +1 4.94972916 +1 3.83201019 +1
P -6.13286024 +1 -5.11663498 +1 -4.19166291 +1
P -5.85025580 +1 -0.10424716 +1 -0.07679234 +1
Br -1.60265360 +1 1.48632128 +1 -0.74101119 +1
Br 1.46721825 +1 5.14205447 +1 2.17159231 +1
Br -4.58585532 +1 -6.60620212 +1 -3.82808288 +1
Br -7.34329399 +1 -0.21912405 +1 1.50452537 +1
Br -4.42013271 +1 -1.65140947 +1 0.38053386 +1
Br -7.50076012 +1 -5.30079635 +1 -2.53500961 +1
Br -1.44921847 +1 6.43211797 +1 3.47618535 +1
Br 1.32077775 +1 0.04721168 +1 -1.85929012 +1
Br -1.11100224 +1 -1.98687394 +1 -0.19502734 +1
Br 1.09999760 +1 5.24806940 +1 5.70111365 +1
Br -7.12088659 +1 -5.40742625 +1 -6.06507897 +1
Br -4.92500048 +1 1.82157055 +1 -0.16638622 +1
Br 0.78489717 +1 0.38648813 +1 1.60678770 +1
Br -0.81901404 +1 2.98696311 +1 3.78457948 +1
Br -5.19754174 +1 -3.15896191 +1 -4.14216785 +1
Br -6.81936405 +1 -0.56079625 +1 -1.96350098 +1
Br 2.72316656 +1 2.19657785 +1 3.46411616 +1
Br -2.72851511 +1 0.76155538 +1 2.43261984 +1
Br -3.18972811 +1 -4.13836535 +1 1.12832350 +1
Br -8.63973395 +1 -5.60244509 +1 0.06912100 +1
P -0.27685590 +1 3.19323947 +1 -4.19280690 +1
P 0.00625875 +1 8.19011220 +1 -0.09956349 +1
P -6.23017561 +1 -1.87669435 +1 -8.10082569 +1
P -5.95378059 +1 3.12576875 +1 -3.98019076 +1
Br -1.70795420 +1 4.74115054 +1 -4.64492807 +1
Br 1.37537430 +1 8.37025158 +1 -1.75648197 +1
Br -4.67900319 +1 -3.36442723 +1 -7.75274507 +1
Br -7.45563768 +1 3.02960643 +1 -2.40790939 +1
Br -4.53385886 +1 1.56743638 +1 -3.52269628 +1
Br -7.58731696 +1 -2.06424586 +1 -6.43359004 +1
Br -1.53335840 +1 9.68981317 +1 -0.45540901 +1
Br 1.20950249 +1 3.29878459 +1 -5.78099676 +1
Br -1.20529930 +1 1.26854297 +1 -4.10319786 +1
Br 0.99288140 +1 8.48117806 +1 1.77551246 +1
Br -7.22962637 +1 -2.17523209 +1 -9.96718029 +1
Br -5.01761337 +1 5.04621472 +1 -4.06761796 +1
Br 0.69828572 +1 3.64883826 +1 -2.31009388 +1
Br -0.92983179 +1 6.23430584 +1 -0.15324768 +1
Br -5.30417284 +1 0.08657485 +1 -8.05771885 +1
Br -6.91437014 +1 2.67255033 +1 -5.87310677 +1
Br 2.61677763 +1 5.42763378 +1 -0.43535074 +1
Br -2.81852594 +1 3.99443686 +1 -1.46292595 +1
Br -3.30586759 +1 -0.91946455 +1 -2.80149183 +1
Br -8.73797612 +1 -2.35385732 +1 -3.83705293 +1
Tv 4.62143513 +1 -4.09780483 +1 -3.49102456 +1
Tv 11.93891093 +1 9.97660232 +1 7.94828355 +1
Tv -0.21569934 +1 6.46690635 +1 -7.83431571 +1