SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:52:11 2021
No. of days remaining = 364
Empirical Formula: O32 W8 Na16 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disodium tungstate (Na2WO4)
h=-369.2 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2751.76381 KCAL/MOL = -11513.37977 KJ/MOL
H.o.F. per unit cell = -343.97048 KCAL, for 8 unit cells, unit cell = O4 W1 Na2
TOTAL ENERGY = -11151.38417 EV
ELECTRONIC ENERGY = -27368451.46886 EV
CORE-CORE REPULSION = 27357300.08469 EV
VOLUME OF UNIT CELL = 919.380 CUBIC ANGSTROMS
DENSITY = 4.246 GRAMS/CC
A = 9.722 ANGSTROMS
B = 9.724 ANGSTROMS
C = 9.725 ANGSTROMS
ALPHA = 90.069 DEGREES
BETA = 89.989 DEGREES
GAMMA = 89.973 DEGREES
GRADIENT NORM = 4.63899 = 0.61991 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.601194 EV
HOMO LUMO ENERGIES (EV) = -11.601 1.475
MOLECULAR WEIGHT = 2350.6171
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.16 GPa
Tv( 58) Pressure: 0.10 GPa
Tv( 59) Pressure: 0.02 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 2 MINUTES AND 11.727 SECONDS
COMPUTATION TIME = 2 MINUTES AND 11.011 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disodium tungstate (Na2WO4)
h=-369.2 hr=nist
W 0.01037799 +1 -0.01062201 +1 0.08118235 +1
O -2.96832562 +1 0.60864810 +1 -2.51444815 +1
O -1.09878345 +1 -2.84221924 +1 -2.50510829 +1
O 0.77526681 +1 0.41489923 +1 3.96545145 +1
O -4.13710033 +1 -2.25113351 +1 2.88832030 +1
O 3.20736395 +1 -4.41494162 +1 0.86145092 +1
O -1.93665383 +1 5.07263043 +1 0.84547055 +1
O 2.93638206 +1 1.56836395 +1 -4.28793410 +1
O 4.36511240 +1 -1.55883339 +1 -4.53735648 +1
O 3.78164853 +1 0.35102369 +1 -1.17846296 +1
O -2.13205433 +1 0.52504153 +1 3.38891489 +1
O 1.80943330 +1 -2.95321205 +1 -1.93168751 +1
O 2.61297032 +1 -2.51705000 +1 4.22510751 +1
O -3.54323789 +1 -4.16278676 +1 -0.46935484 +1
O -0.90362183 +1 1.71828202 +1 -5.04396971 +1
O 1.88734952 +1 4.92217853 +1 1.60775780 +1
O 1.09264877 +1 4.47900318 +1 -4.54429466 +1
O 0.50753039 +1 6.40043286 +1 -1.20530180 +1
O 2.36407654 +1 2.95561347 +1 -1.18316625 +1
O -1.47608881 +1 3.10824437 +1 -1.93784748 +1
O -0.67599957 +1 3.54805736 +1 4.21586563 +1
O 0.95649755 +1 -1.72162200 +1 -5.04673549 +1
O -5.40894715 +1 -0.71566121 +1 -0.47353684 +1
O 5.16651673 +1 -1.12530907 +1 1.61557160 +1
O -1.16841052 +1 -0.64505595 +1 5.93907452 +1
O 0.31493907 +1 -5.45191039 +1 -2.50396387 +1
O -4.38390241 +1 3.21589211 +1 -2.51647271 +1
O -0.42488654 +1 -0.24681392 +1 -7.85458112 +1
O 0.36878124 +1 0.18022287 +1 -1.69020699 +1
O -0.08056813 +1 1.62746330 +1 0.86020134 +1
O 1.33382103 +1 -0.98045781 +1 0.86111094 +1
O -1.57813193 +1 -0.86916498 +1 0.28485912 +1
Na -3.25665192 +1 -1.77887024 +1 -1.49131935 +1
Na 2.96988241 +1 -0.36006431 +1 2.79671267 +1
Na 1.33020264 +1 2.66902373 +1 2.79213598 +1
Na -0.99875651 +1 -0.55901676 +1 -3.77519013 +1
Na 3.49421834 +1 -2.03713367 +1 -0.15878869 +1
Na -3.77371420 +1 -0.10308535 +1 1.46087745 +1
Na 2.36902475 +1 -0.68920170 +1 -3.11177420 +1
Na -2.04202060 +1 2.79981576 +1 2.12721500 +1
Na 0.20947346 +1 4.01789919 +1 -0.16705283 +1
Na 0.72911393 +1 2.33296711 +1 -3.11334968 +1
Na -2.13478216 +1 -3.12462517 +1 1.46179051 +1
Na 1.24150026 +1 -3.25743363 +1 2.12858794 +1
Na 1.25244253 +1 0.66039760 +1 -6.07575398 +1
Na -0.30987077 +1 5.69337768 +1 2.78720838 +1
Na 4.61397361 +1 -3.38565350 +1 2.79627832 +1
Na -5.50397091 +1 -2.99693719 +1 0.79977612 +1
W -2.01048841 +1 -1.10803849 +1 -7.64106654 +1
W 4.52016820 +1 2.42949418 +1 -4.50578769 +1
W -3.06142436 +1 2.24596555 +1 -1.73340983 +1
W -2.22377594 +1 2.68174824 +1 -5.83706283 +1
W 0.22320744 +1 -3.81302380 +1 -1.72421370 +1
W 1.05147686 +1 -3.35779710 +1 -5.82952930 +1
W -0.81092902 +1 -0.44756099 +1 4.16920862 +1
O -2.35898306 +1 -1.29555846 +1 -5.86804705 +1
Tv 5.69939080 +1 3.09827927 +1 7.24059189 +1
Tv 7.78358590 +1 -3.61180520 +1 -4.57511916 +1
Tv 1.22382130 +1 8.48527137 +1 -4.59174190 +1