SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:49:21 2021
No. of days remaining = 364
Empirical Formula: V18 Br36 = 54 atoms
MERS=(2,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) dibromide (VBr2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2047.39706 KCAL/MOL = -8566.30929 KJ/MOL
H.o.F. per unit cell = -113.74428 KCAL, for 18 unit cells, unit cell = V1 Br2
TOTAL ENERGY = -10348.12536 EV
ELECTRONIC ENERGY = -39888077.57223 EV
CORE-CORE REPULSION = 39877729.44687 EV
VOLUME OF UNIT CELL = 66.782 CUBIC ANGSTROMS
DENSITY = 5.240 GRAMS/CC
A = 6.468 ANGSTROMS
B = 3.452 ANGSTROMS
C = 3.454 ANGSTROMS
ALPHA = 120.000 DEGREES
BETA = 90.001 DEGREES
GAMMA = 89.939 DEGREES
VOLUME OF CLUSTER = 1202.07286 ANGSTROMS**3 = 723.905 CM**3/MOLE
GRADIENT NORM = 14.61518 = 1.98887 PER ATOM
(SZ) = 0.000000
(S**2) = 8.549467
NO. OF ALPHA ELECTRONS = 171
NO. OF BETA ELECTRONS = 171
IONIZATION POTENTIAL = 7.195325 EV
ALPHA SOMO LUMO (EV) = -7.198 -1.544
BETA SOMO LUMO (EV) = -7.195 -1.545
MOLECULAR WEIGHT = 3793.4910
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.05 GPa
Tv( 56) Pressure: 0.30 GPa
Tv( 57) Pressure: 0.51 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 34 MINUTES AND 1.232 SECONDS
COMPUTATION TIME = 33 MINUTES AND 29.818 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) dibromide (VBr2)
V 0.06527412 +1 -0.17968917 +1 0.08348698 +1
Br 0.15285053 +1 1.63839919 +1 -1.64020056 +1
Br -2.45730285 +1 -0.26538017 +1 0.07561226 +1
V 3.84260743 +1 5.04023130 +1 0.07968672 +1
Br 3.94111237 +1 6.86372931 +1 -1.65039852 +1
Br 1.32399107 +1 4.96765723 +1 0.06541008 +1
V 0.04299197 +1 -0.16568213 +1 3.53728293 +1
Br 0.14627432 +1 1.66310520 +1 1.81148623 +1
Br -2.47153139 +1 -0.24619334 +1 3.51854106 +1
V 3.81327013 +1 5.05529454 +1 3.53188059 +1
Br 3.92636433 +1 6.89017658 +1 1.79541320 +1
Br 1.30164948 +1 4.98751813 +1 3.52195759 +1
V 0.02045915 +1 -0.15642078 +1 6.99463978 +1
Br 0.12873824 +1 1.67670695 +1 5.26061137 +1
Br -2.49132850 +1 -0.22606498 +1 6.97382743 +1
V 3.80145253 +1 5.07359391 +1 6.98448667 +1
Br 3.89271063 +1 6.89136745 +1 5.25518258 +1
Br 1.27501096 +1 4.99280011 +1 6.97367755 +1
V 2.48931252 +1 -1.95149785 +1 -1.61550534 +1
Br 2.59825728 +1 -0.11782801 +1 -3.35980530 +1
Br -0.02179691 +1 -2.02564552 +1 -1.63560563 +1
V 6.27904402 +1 3.27896281 +1 -1.61364225 +1
Br 6.36648502 +1 5.09530850 +1 -3.35133871 +1
Br 3.75180714 +1 3.19324786 +1 -1.63382580 +1
V 2.47811472 +1 -1.92646917 +1 1.82999332 +1
Br 2.57324311 +1 -0.10578253 +1 0.10651395 +1
Br -0.04362543 +1 -2.01056955 +1 1.81845231 +1
V 6.25386240 +1 3.29192268 +1 1.82208833 +1
Br 6.36161730 +1 5.12517250 +1 0.10005749 +1
Br 3.73560585 +1 3.21369075 +1 1.80972504 +1
V 2.45803169 +1 -1.91186872 +1 5.28344540 +1
Br 2.55952777 +1 -0.08383309 +1 3.55652485 +1
Br -0.05821223 +1 -1.99494072 +1 5.26223527 +1
V 6.22981955 +1 3.30636152 +1 5.28484236 +1
Br 6.33834412 +1 5.13382331 +1 3.54057546 +1
Br 3.71840967 +1 3.23782145 +1 5.26230274 +1
V 4.92916678 +1 -3.70287318 +1 -3.32635832 +1
Br 5.02984987 +1 -1.87800969 +1 -5.05324586 +1
Br 2.41360074 +1 -3.78747715 +1 -3.34344060 +1
V 8.69748707 +1 1.51779010 +1 -3.32383577 +1
Br 8.80674634 +1 3.34284005 +1 -5.06964450 +1
Br 6.18754079 +1 1.44153618 +1 -3.34014467 +1
V 4.90407277 +1 -3.70909623 +1 0.13189886 +1
Br 5.01529488 +1 -1.86186900 +1 -1.60132244 +1
Br 2.39324266 +1 -3.77109421 +1 0.11054694 +1
V 8.67942041 +1 1.54327004 +1 0.11871130 +1
Br 8.78888212 +1 3.36337012 +1 -1.60679767 +1
Br 6.15393248 +1 1.44315039 +1 0.11450775 +1
V 4.89625977 +1 -3.67442151 +1 3.57762206 +1
Br 4.98636809 +1 -1.85309347 +1 1.85390371 +1
Br 2.37186243 +1 -3.75845716 +1 3.56452149 +1
V 8.66553633 +1 1.55025826 +1 3.56861434 +1
Br 8.77122477 +1 3.38072974 +1 1.84255569 +1
Br 6.14759687 +1 1.46958979 +1 3.55473231 +1
Tv 7.58962083 +1 10.47435458 +1 0.00480775 +1
Tv -0.05578322 +1 0.04918703 +1 10.35578836 +1
Tv 7.29736908 +1 -5.28555137 +1 -5.11671073 +1