SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:55:21 2021
No. of days remaining = 364
Empirical Formula: O40 V16 = 56 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(v) pentoxide (V2O5) (ICSD 653926)
h=-370.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3229.69964 KCAL/MOL = -13513.06328 KJ/MOL
H.o.F. per unit cell = -403.71245 KCAL, for 8 unit cells, unit cell = O5 V2
TOTAL ENERGY = -13882.38688 EV
ELECTRONIC ENERGY = -41736525.57657 EV
CORE-CORE REPULSION = 41722643.18969 EV
VOLUME OF UNIT CELL = 168.709 CUBIC ANGSTROMS
DENSITY = 3.580 GRAMS/CC
A = 3.378 ANGSTROMS
B = 4.148 ANGSTROMS
C = 12.041 ANGSTROMS
ALPHA = 89.111 DEGREES
BETA = 89.945 DEGREES
GAMMA = 90.343 DEGREES
VOLUME OF CLUSTER = 674.83762 ANGSTROMS**3 = 406.396 CM**3/MOLE
GRADIENT NORM = 4.35885 = 0.58248 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 5.697628 EV
HOMO LUMO ENERGIES (EV) = -5.698 4.389
MOLECULAR WEIGHT = 1455.0400
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.05 GPa
Tv( 58) Pressure: 0.00 GPa
Tv( 59) Pressure: -0.03 GPa
SCF CALCULATIONS = 45
WALL-CLOCK TIME = 27 MINUTES AND 43.178 SECONDS
COMPUTATION TIME = 27 MINUTES AND 17.669 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(v) pentoxide (V2O5) (ICSD 653926)
h=-370.6 hr=crc
O -0.36132141 +1 0.39353684 +1 1.09864195 +1
O 6.03296288 +1 0.50125117 +1 0.77902117 +1
O 1.53237071 +1 -1.28642932 +1 0.77162402 +1
O -3.72196238 +1 1.47516652 +1 -3.25183498 +1
O 4.66249965 +1 2.00050895 +1 -0.78645121 +1
O -1.63391610 +1 -1.50282052 +1 -0.08385010 +1
O 3.43981745 +1 0.53183470 +1 1.47647552 +1
O -1.73614326 +1 -0.04507001 +1 -2.15024318 +1
O 1.44518749 +1 0.67558220 +1 3.02342694 +1
O -3.72942860 +1 0.10577237 +1 -0.61439481 +1
V 1.46021987 +1 0.46012388 +1 1.22730797 +1
V -3.70963409 +1 -0.11839768 +1 -2.40783755 +1
V 4.42330332 +1 0.37047665 +1 -0.03193560 +1
V -1.96355355 +1 0.24662943 +1 0.26630007 +1
O 0.09509088 +1 3.53833842 +1 -1.22169638 +1
O 6.47189736 +1 3.65556594 +1 -1.54064904 +1
O 1.44736375 +1 2.05615163 +1 0.38751373 +1
O -3.80311258 +1 4.84617183 +1 -3.63534939 +1
O 4.57320574 +1 5.33112054 +1 -1.16620727 +1
O -1.71828740 +1 1.88135274 +1 -0.48587411 +1
O 3.45861213 +1 3.81687332 +1 0.50976723 +1
O -1.70624578 +1 3.24116127 +1 -3.13711147 +1
O 1.47149360 +1 3.96495703 +1 2.06991621 +1
O -3.69840912 +1 3.39289896 +1 -1.56451210 +1
V 1.68685901 +1 3.68208300 +1 -0.37314747 +1
V -3.48728818 +1 3.10325067 +1 -4.00954766 +1
V 4.64658345 +1 3.59123152 +1 -1.63238772 +1
V -1.72870795 +1 3.46877862 +1 -1.33839476 +1
O 0.84391553 +1 -0.06654936 +1 -2.81143606 +1
O 7.23252515 +1 0.04821056 +1 -3.13701711 +1
O 2.74244780 +1 -1.73558000 +1 -3.17875888 +1
O -2.51380978 +1 1.01209089 +1 -7.18658190 +1
O 5.87612021 +1 1.54391288 +1 -4.72084637 +1
O -0.42225776 +1 -1.94760619 +1 -4.03225878 +1
O 4.63687833 +1 0.07377979 +1 -2.46253927 +1
O -0.53634110 +1 -0.50373599 +1 -6.10929829 +1
O 2.64657983 +1 0.23141332 +1 -0.90403570 +1
O -2.51898888 +1 -0.35181263 +1 -4.53377036 +1
V 2.66719214 +1 0.00289668 +1 -2.70056246 +1
V -2.50696959 +1 -0.57396549 +1 -6.33184969 +1
V 5.63277376 +1 -0.08798101 +1 -3.96974677 +1
V -0.74754806 +1 -0.20904405 +1 -3.65655282 +1
O 1.29993998 +1 3.07924682 +1 -5.13578733 +1
O 7.68906368 +1 3.18721954 +1 -5.47359751 +1
O 2.65846484 +1 1.59033476 +1 -3.55197163 +1
O -2.60323355 +1 4.39924472 +1 -7.58998112 +1
O 5.79442539 +1 4.87429407 +1 -5.10717145 +1
O -0.50647358 +1 1.40898460 +1 -4.43025011 +1
O 4.66783789 +1 3.36496360 +1 -3.42703535 +1
O -0.50263705 +1 2.79318699 +1 -7.05323010 +1
O 2.67737003 +1 3.52099669 +1 -1.88318330 +1
O -2.50013499 +1 2.94150890 +1 -5.51773710 +1
V 2.90161880 +1 3.22492489 +1 -4.30585716 +1
V -2.26863068 +1 2.64895198 +1 -7.93470860 +1
V 5.86485317 +1 3.13169814 +1 -5.57586766 +1
V -0.52162818 +1 3.01149968 +1 -5.25736220 +1
Tv -0.16679042 +1 6.70927210 +1 -0.77582974 +1
Tv 2.42075126 +1 -0.90154941 +1 -7.88407863 +1
Tv 11.56685694 +1 0.67826549 +1 3.27733851 +1