SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:22:24 2021
No. of days remaining = 364
Empirical Formula: O40 As16 = 56 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(v) pentoxide (As2O5) (ICSD 987)
h=-221.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1574.25403 KCAL/MOL = -6586.67888 KJ/MOL
H.o.F. per unit cell = -196.78175 KCAL, for 8 unit cells, unit cell = O5 As2
TOTAL ENERGY = -13864.63941 EV
ELECTRONIC ENERGY = -42997857.43497 EV
CORE-CORE REPULSION = 42983992.79556 EV
VOLUME OF UNIT CELL = 370.766 CUBIC ANGSTROMS
DENSITY = 4.118 GRAMS/CC
A = 4.734 ANGSTROMS
B = 8.741 ANGSTROMS
C = 8.959 ANGSTROMS
ALPHA = 90.069 DEGREES
BETA = 89.892 DEGREES
GAMMA = 89.943 DEGREES
VOLUME OF CLUSTER = 741.53208 ANGSTROMS**3 = 446.561 CM**3/MOLE
GRADIENT NORM = 3.80493 = 0.50845 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 8.731819 EV
HOMO LUMO ENERGIES (EV) = -8.732 -1.009
MOLECULAR WEIGHT = 1838.7216
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.12 GPa
Tv( 58) Pressure: 0.04 GPa
Tv( 59) Pressure: -0.13 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 4 MINUTES AND 0.630 SECONDS
COMPUTATION TIME = 3 MINUTES AND 58.635 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(v) pentoxide (As2O5) (ICSD 987)
h=-221.0 hr=crc
As -0.01332100 +1 0.03301189 +1 -0.06644751 +1
As -0.05703560 +1 -5.04324636 +1 3.67756128 +1
As 0.51178876 +1 -5.23531507 +1 0.38514016 +1
As -0.86471523 +1 2.56830344 +1 -2.07543605 +1
As 0.99052042 +1 4.60800821 +1 -0.19754005 +1
As -2.67643408 +1 1.76474756 +1 0.46733534 +1
As 3.08595192 +1 0.62069595 +1 -0.72541584 +1
As 0.83525693 +1 -2.45541137 +1 1.98465457 +1
O -0.05745720 +1 1.06194990 +1 -1.53656848 +1
O -1.00955344 +1 -4.30123017 +1 0.24033427 +1
O 0.26519630 +1 -5.78142776 +1 2.07697347 +1
O 0.34912269 +1 1.33911630 +1 1.10455253 +1
O 4.46044472 +1 -0.27591620 +1 -0.35732125 +1
O -0.08660765 +1 -1.19482649 +1 1.36195275 +1
O 0.61789315 +1 3.55548517 +1 -1.45304931 +1
O -2.73202709 +1 2.44333989 +1 2.00615113 +1
O 3.09272851 +1 1.16535847 +1 -2.32838283 +1
O -0.43935323 +1 -1.46235580 +1 -1.11787423 +1
O -1.51743101 +1 4.24268426 +1 -2.60557696 +1
O -4.21762947 +1 1.47304341 +1 -0.16464676 +1
O 0.10054161 +1 2.46650714 +1 -3.68093397 +1
O 1.39721711 +1 -3.66762356 +1 0.90387903 +1
O -0.09132887 +1 5.90017344 +1 0.13929498 +1
O -1.84057287 +1 0.27468988 +1 0.27612319 +1
O 1.75552298 +1 -0.42869624 +1 -0.37795584 +1
O -0.23453324 +1 -3.31038256 +1 3.04127897 +1
O 2.45220112 +1 5.39927691 +1 -0.67599321 +1
O -1.75491908 +1 2.88161057 +1 -0.48017608 +1
As 2.65607900 +1 -0.40457082 +1 3.82057645 +1
As 2.61110379 +1 -5.48370464 +1 7.56694953 +1
As 3.17840955 +1 -5.67121336 +1 4.27440315 +1
As 1.79754281 +1 2.12817972 +1 1.81398175 +1
As 3.65990749 +1 4.16987736 +1 3.68898791 +1
As -0.00910552 +1 1.32546033 +1 4.35901655 +1
As 5.75693605 +1 0.17927388 +1 3.16180012 +1
As 3.49692136 +1 -2.89249724 +1 5.87401497 +1
O 2.61583136 +1 0.62855762 +1 2.35382652 +1
O 1.65570325 +1 -4.74129414 +1 4.12775438 +1
O 2.94166661 +1 -6.21874814 +1 5.96604762 +1
O 3.01756641 +1 0.90584851 +1 4.98715895 +1
O 7.13074754 +1 -0.71966216 +1 3.52831516 +1
O 2.58008912 +1 -1.62725717 +1 5.25220666 +1
O 3.27938341 +1 3.12406720 +1 2.42962118 +1
O -0.06369191 +1 2.00909977 +1 5.89518958 +1
O 5.75975626 +1 0.72541892 +1 1.55924885 +1
O 2.22988092 +1 -1.89753184 +1 2.76593787 +1
O 1.13791187 +1 3.79866245 +1 1.28459744 +1
O -1.55182026 +1 1.02868054 +1 3.73180783 +1
O 2.75764836 +1 2.02676663 +1 0.20579676 +1
O 4.05914955 +1 -4.09958659 +1 4.78843922 +1
O 2.57837882 +1 5.46252014 +1 4.02932011 +1
O 0.82877331 +1 -0.16297973 +1 4.16404022 +1
O 4.42527720 +1 -0.86720131 +1 3.51269906 +1
O 2.42821362 +1 -3.75116945 +1 6.92985191 +1
O 5.12068192 +1 4.96291197 +1 3.21149775 +1
O 0.90985750 +1 2.44300036 +1 3.40904904 +1
Tv 5.33258634 +1 -0.88075912 +1 7.77473437 +1
Tv -3.71477678 +1 7.15906765 +1 3.36946156 +1
Tv 6.36033750 +1 5.06087545 +1 -3.76863677 +1