SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:42:58 2021
No. of days remaining = 364
Empirical Formula: Ti8 Br32 = 40 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(iv) bromide (TiBr4)
h=-147.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1178.72056 KCAL/MOL = -4931.76683 KJ/MOL
H.o.F. per unit cell = -147.34007 KCAL, for 8 unit cells, unit cell = Ti1 Br4
TOTAL ENERGY = -7805.53029 EV
ELECTRONIC ENERGY = -22378561.18257 EV
CORE-CORE REPULSION = 22370755.65228 EV
VOLUME OF UNIT CELL = 567.400 CUBIC ANGSTROMS
DENSITY = 4.302 GRAMS/CC
A = 9.440 ANGSTROMS
B = 6.501 ANGSTROMS
C = 9.476 ANGSTROMS
ALPHA = 89.841 DEGREES
BETA = 77.378 DEGREES
GAMMA = 89.372 DEGREES
VOLUME OF CLUSTER = 1134.79950 ANGSTROMS**3 = 683.392 CM**3/MOLE
GRADIENT NORM = 4.75083 = 0.75117 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.352782 EV
HOMO LUMO ENERGIES (EV) = -9.353 -2.623
MOLECULAR WEIGHT = 2940.1280
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.02 GPa
Tv( 42) Pressure: 0.12 GPa
Tv( 43) Pressure: -0.01 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 9 MINUTES AND 17.197 SECONDS
COMPUTATION TIME = 9 MINUTES AND 7.992 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium(iv) bromide (TiBr4)
h=-147.4 hr=crc
Ti -0.00813760 +1 0.18115190 +1 -0.31390953 +1
Ti -4.74933387 +1 -4.24600389 +1 -0.33791966 +1
Ti 1.13160253 +1 -0.93769493 +1 -4.62199616 +1
Br -2.04759578 +1 -3.13371391 +1 -6.49533139 +1
Br -1.54930939 +1 0.16766398 +1 1.49816372 +1
Br -6.27362543 +1 -4.25661513 +1 1.48688171 +1
Br 2.67502450 +1 -0.92926838 +1 -6.43259472 +1
Br -4.00182895 +1 -0.84701513 +1 -4.25983835 +1
Br 0.45179888 +1 2.49281176 +1 -0.70064477 +1
Br -4.26784368 +1 -6.54996584 +1 -0.72902245 +1
Br 0.70057629 +1 -3.24964574 +1 -4.21777078 +1
Br -2.49760591 +1 -4.31373973 +1 -2.86015384 +1
Br -1.07702604 +1 -1.03205885 +1 -2.10485943 +1
Br -5.81628394 +1 -3.04781510 +1 -2.13998197 +1
Br 2.20978754 +1 0.28264948 +1 -2.84062905 +1
Br -5.50578930 +1 -4.30987348 +1 -5.47785915 +1
Br 1.92525974 +1 -0.93613649 +1 0.51883683 +1
Br -2.83916639 +1 -3.07266178 +1 0.47125782 +1
Br -0.79282169 +1 0.19807994 +1 -5.45369276 +1
Ti -3.58027176 +1 -3.15896305 +1 -4.67638849 +1
Ti 0.02278854 +1 6.71579024 +1 -0.29707070 +1
Ti -4.70119595 +1 2.29674436 +1 -0.35443368 +1
Ti 1.20564708 +1 5.58385830 +1 -4.61232186 +1
Br -1.99899504 +1 3.40770536 +1 -6.50885373 +1
Br -1.51491825 +1 6.69035736 +1 1.51705868 +1
Br -6.22145500 +1 2.28113459 +1 1.47455056 +1
Br 2.73258690 +1 5.57715379 +1 -6.43595070 +1
Br -3.96084105 +1 5.68566727 +1 -4.25666766 +1
Br 0.42368154 +1 9.03004107 +1 -0.72431460 +1
Br -4.29431141 +1 -0.01714486 +1 -0.77165528 +1
Br 0.73954658 +1 3.27333446 +1 -4.22831460 +1
Br -2.46030590 +1 2.21011144 +1 -2.86965399 +1
Br -1.02726576 +1 5.49295036 +1 -2.08949674 +1
Br -5.79206399 +1 3.46102027 +1 -2.16321273 +1
Br 2.25422524 +1 6.80711083 +1 -2.81582485 +1
Br -5.44501184 +1 2.21645144 +1 -5.49336019 +1
Br 1.95438398 +1 5.58209360 +1 0.51878899 +1
Br -2.77414751 +1 3.44087183 +1 0.45978715 +1
Br -0.73423343 +1 6.69110964 +1 -5.44209349 +1
Ti -3.52697957 +1 3.37982355 +1 -4.68829116 +1
Tv 9.43870149 +1 0.10199176 +1 0.08462807 +1
Tv 0.00230715 +1 13.00173607 +1 -0.02267158 +1
Tv 1.98721272 +1 0.04217783 +1 9.26489874 +1