SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:08:57 2021
No. of days remaining = 365
Empirical Formula: V12 Rb12 Br36 = 60 atoms
MERS=(2,1,1) UHF MS=18 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2461.47703 KCAL/MOL = -10298.81991 KJ/MOL
H.o.F. per unit cell = -205.12309 KCAL, for 12 unit cells, unit cell = V1 Rb1 Br3
TOTAL ENERGY = -9675.43179 EV
ELECTRONIC ENERGY = -23949857.91513 EV
CORE-CORE REPULSION = 23940182.48335 EV
VOLUME OF UNIT CELL = 928.581 CUBIC ANGSTROMS
DENSITY = 4.036 GRAMS/CC
A = 6.463 ANGSTROMS
B = 12.879 ANGSTROMS
C = 12.880 ANGSTROMS
ALPHA = 119.952 DEGREES
BETA = 89.222 DEGREES
GAMMA = 91.395 DEGREES
VOLUME OF CLUSTER = 1857.16232 ANGSTROMS**3 = 1118.409 CM**3/MOLE
GRADIENT NORM = 4.37864 = 0.56528 PER ATOM
(SZ) = 18.000000
(S**2) = 342.124407
NO. OF ALPHA ELECTRONS = 180
NO. OF BETA ELECTRONS = 144
IONIZATION POTENTIAL = 7.066561 EV
ALPHA SOMO LUMO (EV) = -7.067 -1.490
BETA SOMO LUMO (EV) = -9.324 -2.046
MOLECULAR WEIGHT = 4513.4556
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.02 GPa
Tv( 62) Pressure: 0.00 GPa
Tv( 63) Pressure: -0.04 GPa
SCF CALCULATIONS = 3
WALL-CLOCK TIME = 5 MINUTES AND 1.719 SECONDS
COMPUTATION TIME = 4 MINUTES AND 56.574 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) UHF MS=18 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
V -0.12011200 +1 0.04897159 +1 0.02895253 +1
V -3.40319471 +1 -3.70262202 +1 -6.39472780 +1
V 0.03832619 +1 -7.38906961 +1 0.02886283 +1
V -3.19211593 +1 -7.38371604 +1 0.04555326 +1
V -0.16960035 +1 -3.70003827 +1 -6.41323039 +1
Rb 1.43087872 +1 0.02749636 +1 -4.28146771 +1
Rb 1.58859818 +1 -3.66896597 +1 2.16871349 +1
Rb 1.56198024 +1 -7.41065182 +1 -4.26401908 +1
Rb -1.86888045 +1 0.01560650 +1 -8.55890341 +1
Rb -1.53679491 +1 -7.37859540 +1 4.33720197 +1
Rb -1.69464538 +1 -3.67545186 +1 -2.11033726 +1
Br 1.56232830 +1 0.05411705 +1 2.15473884 +1
Br 1.40545972 +1 1.89468320 +1 -1.06196182 +1
Br 1.52673135 +1 -1.80124840 +1 -1.04635110 +1
Br -1.79203369 +1 0.04243694 +1 -2.10677033 +1
Br -1.66398024 +1 -1.79539493 +1 1.10034505 +1
Br -1.76104179 +1 1.91024153 +1 1.09686985 +1
Br -4.76803423 +1 -9.23304704 +1 -1.01346189 +1
Br -4.76638703 +1 -7.37224528 +1 2.18558343 +1
Br -4.89126956 +1 -5.52605831 +1 -1.01813067 +1
Br 1.37076897 +1 -1.85732287 +1 -7.48819097 +1
Br 1.45988500 +1 -5.56038511 +1 -7.48245868 +1
Br 1.51150944 +1 -3.69030172 +1 -4.27825735 +1
Br -1.80658480 +1 -1.84575116 +1 -5.34749700 +1
Br -1.85638746 +1 -3.71117506 +1 -8.54232088 +1
Br -1.70181744 +1 -5.54757732 +1 -5.32984496 +1
Br -1.48811408 +1 -9.23837156 +1 1.11282671 +1
Br -1.61828660 +1 -5.53787540 +1 1.10731830 +1
Br -1.62332426 +1 -7.39693797 +1 -2.09742210 +1
V -3.35181993 +1 0.06442287 +1 0.03637616 +1
V 6.34109099 +1 0.01786107 +1 0.01113906 +1
V 3.06244740 +1 -3.72163775 +1 -6.41707812 +1
V 6.49732873 +1 -7.41033669 +1 0.00568333 +1
V 3.26259241 +1 -7.41281741 +1 0.02301896 +1
V 6.28987731 +1 -3.72801717 +1 -6.43239675 +1
Rb 7.89501600 +1 0.01181644 +1 -4.30687335 +1
Rb 8.05307231 +1 -3.69132247 +1 2.14504370 +1
Rb 8.02698684 +1 -7.43199720 +1 -4.28479445 +1
Rb 4.59925789 +1 -0.01037467 +1 -8.57817725 +1
Rb 4.93144724 +1 -7.40619864 +1 4.31557844 +1
Rb 4.77212316 +1 -3.70269371 +1 -2.12852216 +1
Br 8.02506214 +1 0.02902533 +1 2.13170697 +1
Br 7.86328029 +1 1.87184646 +1 -1.08147884 +1
Br 7.98980985 +1 -1.82167991 +1 -1.07015203 +1
Br 4.67326571 +1 0.01287984 +1 -2.12670605 +1
Br 4.80215261 +1 -1.82583012 +1 1.08523099 +1
Br 4.70311732 +1 1.88358829 +1 1.08120546 +1
Br 1.68766134 +1 -9.25590482 +1 -1.04464036 +1
Br 1.68963558 +1 -7.38826577 +1 2.16326874 +1
Br 1.57055775 +1 -5.54369721 +1 -1.04529549 +1
Br 7.82860794 +1 -1.87923031 +1 -7.51263713 +1
Br 7.92237503 +1 -5.58341986 +1 -7.50213858 +1
Br 7.97465629 +1 -3.70970058 +1 -4.30262785 +1
Br 4.65818409 +1 -1.87228655 +1 -5.36242577 +1
Br 4.60924107 +1 -3.73929773 +1 -8.56287356 +1
Br 4.76495891 +1 -5.57732502 +1 -5.34694227 +1
Br 4.96536063 +1 -9.26324765 +1 1.09175008 +1
Br 4.83233195 +1 -5.56792388 +1 1.08802301 +1
Br 4.82902063 +1 -7.42531323 +1 -2.11752725 +1
V 3.11386420 +1 0.04375953 +1 0.01260868 +1
Tv 12.92518483 +1 -0.03078771 +1 -0.05181516 +1
Tv -0.31292653 +1 11.13532818 +1 -6.46385916 +1
Tv 0.22664008 +1 0.04405529 +1 12.87763768 +1