SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:12:33 2021
No. of days remaining = 364
Empirical Formula: Zr16 Br48 = 64 atoms
MERS=(2,2,2) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iii) tribromide (ZrBr3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1761.23283 KCAL/MOL = -7368.99815 KJ/MOL
H.o.F. per unit cell = -110.07705 KCAL, for 16 unit cells, unit cell = Zr1 Br3
TOTAL ENERGY = -11716.58458 EV
ELECTRONIC ENERGY = -36354316.75155 EV
CORE-CORE REPULSION = 36342600.16697 EV
VOLUME OF UNIT CELL = 287.120 CUBIC ANGSTROMS
DENSITY = 3.828 GRAMS/CC
A = 6.646 ANGSTROMS
B = 6.945 ANGSTROMS
C = 6.964 ANGSTROMS
ALPHA = 116.732 DEGREES
BETA = 90.083 DEGREES
GAMMA = 90.080 DEGREES
VOLUME OF CLUSTER = 2296.96123 ANGSTROMS**3 = 1383.261 CM**3/MOLE
GRADIENT NORM = 38.72861 = 4.84108 PER ATOM
(SZ) = 8.000000
(S**2) = 72.039401
NO. OF ALPHA ELECTRONS = 208
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 4.100366 EV
ALPHA SOMO LUMO (EV) = -4.100 0.075
BETA SOMO LUMO (EV) = -8.133 -0.908
MOLECULAR WEIGHT = 5294.9120
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.91 GPa
Tv( 66) Pressure: 0.37 GPa
Tv( 67) Pressure: -0.17 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 34 MINUTES AND 30.560 SECONDS
COMPUTATION TIME = 33 MINUTES AND 50.496 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(iii) tribromide (ZrBr3)
Zr -0.27269196 +1 0.00387362 +1 -0.02725595 +1
Br 1.48105562 +1 2.34311386 +1 0.04926064 +1
Br -1.92335541 +1 1.17169263 +1 -2.04429112 +1
Br 1.48458779 +1 -1.23304445 +1 -1.96875333 +1
Br -1.91175574 +1 -2.28206846 +1 0.09363094 +1
Br 1.48635210 +1 -1.13108010 +1 1.95724240 +1
Br -1.90646324 +1 1.08506614 +1 2.03911150 +1
Zr 3.09584777 +1 0.02378396 +1 -0.01585760 +1
Zr 6.44885174 +1 -0.01239487 +1 -0.00426843 +1
Br 8.11551471 +1 2.31441003 +1 0.05319860 +1
Br 4.76671125 +1 1.16766372 +1 -2.01032817 +1
Br 8.13400560 +1 -1.19764018 +1 -1.96715802 +1
Br 4.75877863 +1 -2.28195793 +1 0.08305835 +1
Br 8.09885469 +1 -1.12856770 +1 1.97837103 +1
Br 4.76216566 +1 1.08649441 +1 2.01626277 +1
Zr 9.76485012 +1 0.01898114 +1 0.01188956 +1
Zr -0.20331420 +1 -3.32299713 +1 -5.81114665 +1
Br 1.45387864 +1 -1.04848618 +1 -5.84106241 +1
Br -1.84551428 +1 -2.27385031 +1 -7.87209885 +1
Br 1.45583987 +1 -4.50543695 +1 -7.79529291 +1
Br -1.83240401 +1 -5.62845179 +1 -5.77365026 +1
Br 1.45479773 +1 -4.54588596 +1 -3.81007475 +1
Br -1.83554828 +1 -2.23997304 +1 -3.74164129 +1
Zr 3.09595943 +1 -3.38073787 +1 -5.79726676 +1
Zr 6.40017082 +1 -3.34799235 +1 -5.81757745 +1
Br 8.10885413 +1 -1.02790822 +1 -5.83970170 +1
Br 4.79030715 +1 -2.26299266 +1 -7.84527609 +1
Br 8.11541234 +1 -4.52071716 +1 -7.79938103 +1
Br 4.80243188 +1 -5.68577298 +1 -5.77379780 +1
Br 8.10470517 +1 -4.52410289 +1 -3.83819081 +1
Br 4.80286981 +1 -2.22659165 +1 -3.77365497 +1
Zr 9.73136844 +1 -3.33521846 +1 -5.80604299 +1
Zr -0.27213720 +1 6.71234618 +1 0.02389825 +1
Br 1.48212475 +1 8.98784813 +1 -0.01462046 +1
Br -1.89392326 +1 7.93391654 +1 -1.97904149 +1
Br 1.45207618 +1 5.55766033 +1 -2.04958290 +1
Br -1.90336918 +1 4.39690380 +1 0.05066024 +1
Br 1.46958120 +1 5.62214957 +1 2.03065659 +1
Br -1.92254546 +1 7.88673358 +1 1.98941143 +1
Zr 3.08922364 +1 6.67216906 +1 -0.04369881 +1
Zr 6.45348069 +1 6.73476589 +1 -0.01072219 +1
Br 8.05627370 +1 8.98405280 +1 -0.02095835 +1
Br 4.75742943 +1 7.92269637 +1 -1.96461278 +1
Br 8.12175460 +1 5.57172370 +1 -2.00376930 +1
Br 4.78278630 +1 4.39114201 +1 0.08297585 +1
Br 8.07915010 +1 5.60404307 +1 2.00788425 +1
Br 4.76170558 +1 7.85459889 +1 1.96386270 +1
Zr 9.76201756 +1 6.69798689 +1 0.00162959 +1
Zr -0.18246933 +1 3.36947057 +1 -5.78072333 +1
Br 1.47725113 +1 5.67251573 +1 -5.90578173 +1
Br -1.85467368 +1 4.47609741 +1 -7.77262130 +1
Br 1.46816990 +1 2.25418812 +1 -7.80477747 +1
Br -1.88237106 +1 1.01538246 +1 -5.83997622 +1
Br 1.46692961 +1 2.14968587 +1 -3.79668857 +1
Br -1.87112713 +1 4.56795531 +1 -3.81326200 +1
Zr 3.10618048 +1 3.35031674 +1 -5.78305537 +1
Zr 6.36712996 +1 3.36381997 +1 -5.83288475 +1
Br 8.06243494 +1 5.61595086 +1 -5.88102703 +1
Br 4.80396866 +1 4.48836419 +1 -7.74401770 +1
Br 8.08212432 +1 2.22365405 +1 -7.80253608 +1
Br 4.79500226 +1 1.01663346 +1 -5.83326710 +1
Br 8.06408065 +1 2.18637465 +1 -3.79121796 +1
Br 4.78343478 +1 4.54772759 +1 -3.82977311 +1
Zr 9.74443510 +1 3.33164844 +1 -5.77583487 +1
Tv 13.29266340 +1 -0.01538717 +1 0.01823668 +1
Tv -0.01015535 +1 -6.58393653 +1 -12.23150367 +1
Tv -0.00346263 +1 13.92318296 +1 -0.37940503 +1