SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:19:42 2021
No. of days remaining = 363
Empirical Formula: H12 O30 P8 Na8 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
NaPO3.H2O
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2733.31587 KCAL/MOL = -11436.19360 KJ/MOL
H.o.F. per unit cell = -1366.65793 KCAL, for 2 unit cells, unit cell = H6 O15 P4 Na4
TOTAL ENERGY = -10541.41843 EV
ELECTRONIC ENERGY = -30502205.29388 EV
CORE-CORE REPULSION = 30491663.87545 EV
VOLUME OF UNIT CELL = 643.662 CUBIC ANGSTROMS
DENSITY = 2.383 GRAMS/CC
A = 5.700 ANGSTROMS
B = 12.617 ANGSTROMS
C = 9.512 ANGSTROMS
ALPHA = 85.273 DEGREES
BETA = 70.853 DEGREES
GAMMA = 90.324 DEGREES
GRADIENT NORM = 4.17110 = 0.54769 PER ATOM
NO. OF FILLED LEVELS = 120
IONIZATION POTENTIAL = 8.382630 EV
HOMO LUMO ENERGIES (EV) = -8.383 -1.504
MOLECULAR WEIGHT = 923.7850
Pressure required to constrain translation vectors
Tv( 59) Pressure: -0.01 GPa
Tv( 60) Pressure: 0.06 GPa
Tv( 61) Pressure: -0.01 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 3 MINUTES AND 53.160 SECONDS
COMPUTATION TIME = 3 MINUTES AND 52.027 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
NaPO3.H2O
P -9.85691160 +1 -6.99669806 +1 -2.17277911 +1
P -4.42426028 +1 -1.07643382 +1 -1.53150911 +1
P -7.28643256 +1 -0.30941425 +1 -0.84137697 +1
P -9.88449406 +1 -1.54121317 +1 -2.17863576 +1
Na -5.57778893 +1 1.84800041 +1 -2.71365317 +1
Na -1.61548138 +1 0.21966084 +1 -1.78801831 +1
O -1.83913764 +1 -3.70694527 +1 -1.27723579 +1
O -3.88276847 +1 -2.55429910 +1 -1.75001844 +1
O -3.80248520 +1 -5.06562705 +1 -2.35636763 +1
O -2.73196543 +1 -3.60893143 +1 -3.75414185 +1
O -5.98054974 +1 -0.73280443 +1 -1.60071507 +1
O -3.96981638 +1 -0.87771671 +1 -0.11788317 +1
O -4.02644975 +1 -0.28061828 +1 -2.70493292 +1
O -7.37911419 +1 -0.29676048 +1 0.64861689 +1
O -7.50337091 +1 1.11010332 +1 -1.35296897 +1
O -8.47682226 +1 -1.08928451 +1 -1.53572237 +1
O -9.48132994 +1 -1.54306188 +1 -3.62125623 +1
O -10.85298992 +1 -0.47151742 +1 -1.75966705 +1
O -3.63447631 +1 4.13551572 +1 -0.25954401 +1
H -3.08422475 +1 3.36244924 +1 -0.36011918 +1
H -4.48851538 +1 3.78581195 +1 -0.00335689 +1
P -6.95638636 +1 -7.68193337 +1 -2.97167002 +1
O -8.28445954 +1 -7.26667561 +1 -2.24764328 +1
O -10.50713001 +1 -7.49301014 +1 -3.42575666 +1
O -10.05746001 +1 -7.60916864 +1 -0.84897586 +1
O -6.72531201 +1 -9.10133710 +1 -2.45854009 +1
O -10.43178577 +1 -5.50515266 +1 -2.19365546 +1
O -6.85437662 +1 -7.71304048 +1 -4.46319678 +1
O -5.73697880 +1 -6.94796369 +1 -2.26643963 +1
P -11.24465528 +1 -4.26512624 +1 -1.57881916 +1
P -4.31766361 +1 -6.39725775 +1 -1.70131327 +1
O -12.35810221 +1 -4.22426197 +1 -2.58339917 +1
O -10.39731009 +1 -2.87781677 +1 -1.54007426 +1
O -11.38793128 +1 -4.31473929 +1 -0.12221709 +1
O -4.68687534 +1 -6.38218731 +1 -0.25164272 +1
O -3.35535229 +1 -7.47890583 +1 -2.10804020 +1
O -1.96293299 +1 -1.13361696 +1 -4.23200253 +1
H -1.73575107 +1 -1.71806730 +1 -4.97474532 +1
H -2.92989190 +1 -1.22278833 +1 -4.16793523 +1
Na -8.20687572 +1 4.06475158 +1 -5.47787249 +1
Na 0.47821717 +1 -2.15208993 +1 -2.99613236 +1
O -8.59337043 +1 3.46822108 +1 -0.65542157 +1
H -8.21640399 +1 2.62342050 +1 -0.88276277 +1
H -7.89653114 +1 4.12094631 +1 -0.67340489 +1
Na -8.46174247 +1 0.61583351 +1 -3.52201924 +1
Na 1.88027326 +1 -3.47348770 +1 1.49176685 +1
O -6.77969807 +1 4.72405171 +1 -3.07615252 +1
H -7.30499000 +1 5.49836227 +1 -2.87135960 +1
H -5.92795500 +1 5.08520054 +1 -3.33239683 +1
Na -1.96963420 +1 -1.80710171 +1 0.67745579 +1
O -1.86224685 +1 -0.39769097 +1 2.98312953 +1
H -1.57787429 +1 -0.79814364 +1 3.81594730 +1
H -1.50715903 +1 0.50225443 +1 3.00490271 +1
Na -4.15529393 +1 0.63040237 +1 1.75154894 +1
P -2.91966564 +1 -3.69973840 +1 -2.30567015 +1
O -6.04961083 +1 3.24486205 +1 0.52365274 +1
H -6.43337306 +1 4.07208081 +1 0.79804059 +1
H -6.70379276 +1 2.55661302 +1 0.60911388 +1
Tv 4.24890404 +1 2.15088795 +1 -3.13209440 +1
Tv 6.71875241 +1 -10.48192246 +1 2.04616627 +1
Tv 6.29384466 +1 4.21389304 +1 5.75406368 +1