SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:58:49 2021
No. of days remaining = 364
Empirical Formula: Br32 Zr8 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iv) tetrabromide (ZrBr4) (ICSD 1301292)
h=-181.8 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1602.75196 KCAL/MOL = -6705.91419 KJ/MOL
H.o.F. per unit cell = -200.34399 KCAL, for 8 unit cells, unit cell = Br4 Zr1
TOTAL ENERGY = -7668.52181 EV
ELECTRONIC ENERGY = -15093229.83576 EV
CORE-CORE REPULSION = 15085561.31395 EV
VOLUME OF UNIT CELL = 1277.649 CUBIC ANGSTROMS
DENSITY = 4.272 GRAMS/CC
A = 11.490 ANGSTROMS
B = 10.517 ANGSTROMS
C = 10.582 ANGSTROMS
ALPHA = 91.264 DEGREES
BETA = 88.143 DEGREES
GAMMA = 89.279 DEGREES
GRADIENT NORM = 14.36547 = 2.27138 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.537577 EV
HOMO LUMO ENERGIES (EV) = -7.538 0.254
MOLECULAR WEIGHT = 3286.6880
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.30 GPa
Tv( 42) Pressure: 0.27 GPa
Tv( 43) Pressure: -0.25 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 15 MINUTES AND 57.893 SECONDS
COMPUTATION TIME = 15 MINUTES AND 41.139 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iv) tetrabromide (ZrBr4) (ICSD 1301292)
h=-181.8 hr=crc
Br 0.73838231 +1 0.01731014 +1 1.21476376 +1
Br -4.21395034 +1 -6.93957778 +1 -6.82195758 +1
Br 4.20537005 +1 -3.89036116 +1 -3.39651432 +1
Br -6.10668058 +1 -3.62619134 +1 -2.14429690 +1
Br -2.54306664 +1 -3.37092625 +1 -2.43531326 +1
Br 1.54713748 +1 -1.90851111 +1 -4.17629320 +1
Br -3.21548721 +1 -7.92806094 +1 -10.00862823 +1
Br 0.77259310 +1 1.74071607 +1 4.22464349 +1
Br -7.18663826 +1 -9.03783341 +1 -7.03390187 +1
Br 0.63068700 +1 -3.06471072 +1 3.14284182 +1
Br -3.46404393 +1 -0.14461657 +1 -1.78745283 +1
Br 3.99847736 +1 0.20443896 +1 -6.17756944 +1
Br -4.20434515 +1 0.04098224 +1 -5.30080123 +1
Br 0.68630506 +1 -7.51595986 +1 -0.31403066 +1
Br 0.07259228 +1 -3.94522798 +1 -6.45068101 +1
Br -4.03951280 +1 -4.35135754 +1 1.00355722 +1
Br -5.79805385 +1 -1.34145287 +1 0.32135298 +1
Br 3.68715461 +1 -2.99210745 +1 -6.54557591 +1
Br 0.06908715 +1 -6.51740314 +1 2.90057721 +1
Br -4.39424067 +1 -1.69320007 +1 -8.36743914 +1
Br 3.76360423 +1 -5.60236726 +1 -0.53154969 +1
Br -4.12809363 +1 3.16403412 +1 -6.88228456 +1
Br -6.51559155 +1 -6.40076258 +1 -0.27721435 +1
Br 1.05634407 +1 -5.16784904 +1 -2.90736833 +1
Zr 3.96163489 +1 -1.05380900 +1 -3.85524867 +1
Zr -4.43536914 +1 -2.05356102 +1 -3.42007568 +1
Zr -0.55212415 +1 -0.49851774 +1 3.49460926 +1
Zr -4.62029961 +1 -9.15528819 +1 -8.20891175 +1
Zr 2.03990698 +1 -4.92143215 +1 -5.22278444 +1
Zr -6.49233665 +1 -4.03817459 +1 0.71460273 +1
Zr -3.52648584 +1 0.77733508 +1 -7.97918274 +1
Zr 1.70983103 +1 -5.25743032 +1 1.20004515 +1
Br 2.79013131 +1 0.33252646 +1 -1.83541836 +1
Br -3.75837934 +1 -3.73906086 +1 -5.59385002 +1
Br -2.50515139 +1 -1.11176008 +1 1.76014835 +1
Br -2.81275791 +1 -9.92973033 +1 -6.44625061 +1
Br -0.43135642 +1 -6.29849930 +1 -8.91007438 +1
Br -5.24835129 +1 -4.54238390 +1 4.26656838 +1
Br -1.28800198 +1 0.16256018 +1 -6.95252822 +1
Br -0.29461490 +1 -4.19406751 +1 0.13459892 +1
Tv 7.27152728 +1 -0.86705034 +1 8.85443337 +1
Tv -6.31015556 +1 5.96086295 +1 5.93751024 +1
Tv 5.43075737 +1 8.50650259 +1 -3.18181371 +1