SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:57:01 2021
No. of days remaining = 365
Empirical Formula: O60 P24 = 84 atoms
MERS=(1,1,1) Z=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus(v) pentoxide (P2O5) (ICSD 40865)
h=-719.4 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4136.23759 KCAL/MOL = -17306.01810 KJ/MOL
H.o.F. per unit cell = -689.37293 KCAL, for 6 unit cells, unit cell = O10 P4
TOTAL ENERGY = -22005.71915 EV
ELECTRONIC ENERGY = -78816665.97407 EV
CORE-CORE REPULSION = 78794660.25492 EV
VOLUME OF UNIT CELL = 1055.264 CUBIC ANGSTROMS
DENSITY = 2.680 GRAMS/CC
A = 12.148 ANGSTROMS
B = 10.041 ANGSTROMS
C = 9.988 ANGSTROMS
ALPHA = 119.981 DEGREES
BETA = 90.264 DEGREES
GAMMA = 90.228 DEGREES
GRADIENT NORM = 21.85875 = 2.38499 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 6.747343 EV
HOMO LUMO ENERGIES (EV) = -6.747 1.358
MOLECULAR WEIGHT = 1703.3342
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.78 GPa
Tv( 86) Pressure: 0.51 GPa
Tv( 87) Pressure: 0.39 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 18 MINUTES AND 22.523 SECONDS
COMPUTATION TIME = 18 MINUTES AND 10.216 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus(v) pentoxide (P2O5) (ICSD 40865)
h=-719.4 hr=dean
P -0.15687464 +1 -0.13500920 +1 -0.01168993 +1
P -6.22549257 +1 -0.18706009 +1 -0.08708982 +1
P 4.02707764 +1 -2.96947726 +1 -4.98451424 +1
P -2.04080272 +1 -3.02760489 +1 -5.05849474 +1
P -4.08643658 +1 -5.90834544 +1 -0.06914263 +1
P 1.98189823 +1 -5.86954898 +1 -0.02429406 +1
P 1.68639904 +1 -3.84972057 +1 -3.60134227 +1
P 1.73340218 +1 -3.82942597 +1 -6.46537389 +1
P 1.66687050 +1 -1.35558443 +1 -5.01521996 +1
P -4.37250976 +1 -3.88411381 +1 -3.64965847 +1
P -4.34724042 +1 -3.88909413 +1 -6.51358917 +1
P -4.39157757 +1 -1.40063746 +1 -5.08565822 +1
P -6.42690400 +1 -6.78301861 +1 1.32234721 +1
P -6.38082311 +1 -6.76758278 +1 -1.54589513 +1
P -6.44020093 +1 -4.29259243 +1 -0.09980968 +1
P -0.35194261 +1 -6.72818833 +1 1.39112627 +1
P -0.32727106 +1 -6.73724885 +1 -1.47563848 +1
P -0.37115186 +1 -4.24906957 +1 -0.05272680 +1
P -2.50085003 +1 -1.00952811 +1 1.37514524 +1
P -2.45126423 +1 -0.99213943 +1 -1.48610285 +1
P -2.51435031 +1 1.48392886 +1 -0.04499730 +1
P -8.55695899 +1 -1.04496574 +1 1.32800343 +1
P -8.53085406 +1 -1.05625352 +1 -1.53892142 +1
P -8.57791192 +1 1.43168118 +1 -0.11698443 +1
O 1.27685635 +1 -0.11460127 +1 0.01181712 +1
O -4.79141329 +1 -0.17199406 +1 -0.07467776 +1
O 5.46066469 +1 -2.94505373 +1 -4.96245428 +1
O -0.60673649 +1 -3.01029616 +1 -5.04683971 +1
O -2.65245923 +1 -5.89048649 +1 -0.04889102 +1
O 3.41593826 +1 -5.85062240 +1 -0.01248867 +1
O -0.83063867 +1 -0.87537168 +1 -1.30509023 +1
O -0.88663248 +1 1.32920638 +1 -0.01942421 +1
O -0.87461148 +1 -0.89094156 +1 1.24922876 +1
O -6.94989595 +1 1.27895843 +1 -0.10019432 +1
O -6.93185923 +1 -0.92769704 +1 1.18929498 +1
O -6.90887407 +1 -0.93567314 +1 -1.37088968 +1
O 3.35378938 +1 -3.71061548 +1 -6.27825193 +1
O 3.29481709 +1 -1.50613335 +1 -4.98964641 +1
O 3.31253153 +1 -3.72844363 +1 -3.72441933 +1
O -2.76393455 +1 -1.56015756 +1 -5.07303814 +1
O -2.74702426 +1 -3.77831424 +1 -3.78862649 +1
O -2.72508404 +1 -3.77981167 +1 -6.33959529 +1
O -4.75990209 +1 -6.65665284 +1 -1.35878791 +1
O -4.81202808 +1 -4.44240884 +1 -0.07213315 +1
O -4.80060049 +1 -6.66336058 +1 1.19469923 +1
O 1.25672728 +1 -4.40282419 +1 -0.03383816 +1
O 1.27371995 +1 -6.61360312 +1 1.24938344 +1
O 1.29551391 +1 -6.62661259 +1 -1.30211930 +1
O 1.26620151 +1 -4.49329400 +1 -5.04505125 +1
O 1.25409526 +1 -2.27340057 +1 -6.30520464 +1
O 1.21391031 +1 -2.29113267 +1 -3.75135390 +1
O -4.84706267 +1 -2.32797272 +1 -3.81661295 +1
O -4.80414988 +1 -4.54006592 +1 -5.08442894 +1
O -4.82168180 +1 -2.33028608 +1 -6.36128915 +1
O -6.84204265 +1 -7.42933884 +1 -0.12259565 +1
O -6.85914583 +1 -5.21111553 +1 -1.38653361 +1
O -6.89965894 +1 -5.22489542 +1 1.16327588 +1
O -0.81749784 +1 -5.16867507 +1 1.22492216 +1
O -0.78425007 +1 -7.38353597 +1 -0.04441955 +1
O -0.79817406 +1 -5.17697687 +1 -1.33004717 +1
O -2.92011380 +1 -1.65683486 +1 -0.06725219 +1
O -2.92815332 +1 0.56477570 +1 -1.33352611 +1
O -2.96868627 +1 0.55066130 +1 1.22012146 +1
O -9.02821771 +1 0.51234329 +1 1.15866141 +1
O -8.98565163 +1 -1.70384030 +1 -0.10729252 +1
O -9.00397261 +1 0.50332148 +1 -1.39427736 +1
O 1.27901669 +1 -4.50255811 +1 -7.64618935 +1
O 1.14937266 +1 -0.01948303 +1 -5.01304157 +1
O 1.19072368 +1 -4.53948404 +1 -2.44731982 +1
O -4.89857546 +1 -0.06057611 +1 -5.08743632 +1
O -4.86465116 +1 -4.55911259 +1 -2.48538976 +1
O -4.81363328 +1 -4.56613920 +1 -7.68723389 +1
O -6.83986131 +1 -7.43987789 +1 -2.72551101 +1
O -6.95417281 +1 -2.95507754 +1 -0.09890999 +1
O -6.92606906 +1 -7.46771506 +1 2.47774792 +1
O -0.88502158 +1 -2.91149904 +1 -0.05837492 +1
O -0.84310451 +1 -7.40324253 +1 2.55556878 +1
O -0.79541507 +1 -7.41927835 +1 -2.64596799 +1
O -2.90685265 +1 -1.66670511 +1 -2.66564513 +1
O -3.02810052 +1 2.82141585 +1 -0.04510546 +1
O -2.99894871 +1 -1.69210306 +1 2.53250403 +1
O -9.08768412 +1 2.77073637 +1 -0.12409191 +1
O -9.04802861 +1 -1.71981200 +1 2.49279537 +1
O -8.99734948 +1 -1.74033640 +1 -2.70844536 +1
Tv 12.14659721 +1 0.12832513 +1 0.13259511 +1
Tv -0.14966524 +1 0.00729128 +1 10.03943273 +1
Tv -0.08275429 +1 8.64691179 +1 -4.99937744 +1