SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:41:15 2021
No. of days remaining = 365
Empirical Formula: O8 Br24 P8 = 40 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphoric tribromide (POBr3) (ICSD 1100034)
h=-109.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1063.73131 KCAL/MOL = -4450.65179 KJ/MOL
H.o.F. per unit cell = -132.96641 KCAL, for 8 unit cells, unit cell = O1 Br3 P1
TOTAL ENERGY = -9136.72992 EV
ELECTRONIC ENERGY = -21805272.11429 EV
CORE-CORE REPULSION = 21796135.38437 EV
VOLUME OF UNIT CELL = 439.075 CUBIC ANGSTROMS
DENSITY = 4.337 GRAMS/CC
A = 5.841 ANGSTROMS
B = 10.091 ANGSTROMS
C = 7.450 ANGSTROMS
ALPHA = 90.851 DEGREES
BETA = 89.848 DEGREES
GAMMA = 89.947 DEGREES
VOLUME OF CLUSTER = 878.15080 ANGSTROMS**3 = 528.834 CM**3/MOLE
GRADIENT NORM = 19.64485 = 3.10612 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.590982 EV
HOMO LUMO ENERGIES (EV) = -8.591 -0.291
MOLECULAR WEIGHT = 2293.4813
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.74 GPa
Tv( 42) Pressure: 0.26 GPa
Tv( 43) Pressure: 0.84 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 16 MINUTES AND 37.867 SECONDS
COMPUTATION TIME = 16 MINUTES AND 25.972 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphoric tribromide (POBr3) (ICSD 1100034)
h=-109.6 hr=crc
Br -0.26768928 +1 0.19858008 +1 -0.13442148 +1
Br -1.16021410 +1 -0.74182126 +1 -5.22494321 +1
Br -4.26989362 +1 -4.74688471 +1 2.38357732 +1
Br 0.50203832 +1 -2.76555092 +1 1.69878726 +1
Br -2.33660067 +1 -4.18852649 +1 -0.50398120 +1
Br -1.42152891 +1 -3.22498544 +1 4.61763641 +1
Br 1.68403175 +1 0.75095881 +1 -3.02257357 +1
Br -3.11822281 +1 -1.21815717 +1 -2.32824099 +1
P 1.15488745 +1 -0.70939779 +1 -1.49750718 +1
P -2.10651565 +1 0.26744410 +1 -3.54965834 +1
P -3.75103705 +1 -3.27831847 +1 0.87212805 +1
P -0.50463022 +1 -4.24527567 +1 2.93330129 +1
O 2.38564562 +1 -1.04399737 +1 -0.73520572 +1
O -1.04550650 +1 0.89845971 +1 -2.72356685 +1
O -4.98922771 +1 -2.93683393 +1 0.12406092 +1
O -1.58982111 +1 -4.86807466 +1 2.13168931 +1
Br -3.50544884 +1 1.72611467 +1 -4.27207123 +1
Br 0.29746006 +1 -2.45129539 +1 -2.40981013 +1
Br 0.89552549 +1 -5.71600973 +1 3.62367269 +1
Br -2.89436477 +1 -1.53183293 +1 1.77495213 +1
Br -1.22501579 +1 5.94087933 +1 0.21422162 +1
Br -2.16811981 +1 5.01602792 +1 -4.90883203 +1
Br -5.24238299 +1 1.03647715 +1 2.72466131 +1
Br -0.43543509 +1 2.97601095 +1 2.04215868 +1
Br -3.29084621 +1 1.60593781 +1 -0.15624631 +1
Br -2.39037430 +1 2.50059334 +1 4.93537461 +1
Br 0.67860854 +1 6.50064320 +1 -2.69198993 +1
Br -4.07621198 +1 4.55831531 +1 -1.98361893 +1
P 0.17812089 +1 5.03072712 +1 -1.17337159 +1
P -3.08389153 +1 6.04334096 +1 -3.22495113 +1
P -4.71475010 +1 2.50790743 +1 1.21163823 +1
P -1.44627448 +1 1.48567715 +1 3.26010316 +1
O 1.42167674 +1 4.68676425 +1 -0.43902621 +1
O -2.00520137 +1 6.67655949 +1 -2.42745926 +1
O -5.94229417 +1 2.85091594 +1 0.45100605 +1
O -2.50416494 +1 0.85659756 +1 2.43202715 +1
Br -4.49228747 +1 7.49466138 +1 -3.93872349 +1
Br -0.69504377 +1 3.29672287 +1 -2.08659699 +1
Br -0.04371738 +1 0.03912810 +1 3.99728568 +1
Br -3.84826439 +1 4.23395670 +1 2.14498816 +1
Tv -1.95741650 +1 11.49564566 +1 0.71417129 +1
Tv 5.49356359 +1 1.46276638 +1 -8.33671397 +1
Tv 6.05806224 +1 0.78675794 +1 4.26401618 +1