SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:22:10 2021
No. of days remaining = 365
Empirical Formula: O32 Na16 Mo8 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium molybdate (Na2MoO4) (ICSD 151970)
h=-350.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2732.51177 KCAL/MOL = -11432.82924 KJ/MOL
H.o.F. per unit cell = -341.56397 KCAL, for 8 unit cells, unit cell = O4 Na2 Mo1
TOTAL ENERGY = -11240.88360 EV
ELECTRONIC ENERGY = -27461792.56402 EV
CORE-CORE REPULSION = 27450551.68042 EV
VOLUME OF UNIT CELL = 800.672 CUBIC ANGSTROMS
DENSITY = 3.416 GRAMS/CC
A = 9.288 ANGSTROMS
B = 9.288 ANGSTROMS
C = 9.281 ANGSTROMS
ALPHA = 90.051 DEGREES
BETA = 90.091 DEGREES
GAMMA = 90.048 DEGREES
GRADIENT NORM = 4.00987 = 0.53584 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.067329 EV
HOMO LUMO ENERGIES (EV) = -10.067 0.055
MOLECULAR WEIGHT = 1647.3371
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.03 GPa
Tv( 58) Pressure: 0.06 GPa
Tv( 59) Pressure: 0.02 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 2 MINUTES AND 36.492 SECONDS
COMPUTATION TIME = 2 MINUTES AND 33.865 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium molybdate (Na2MoO4) (ICSD 151970)
h=-350.9 hr=crc
Na -0.02339283 +1 -0.01366953 +1 -0.00968360 +1
Na 3.25623010 +1 -0.01388187 +1 -0.01115218 +1
Na 1.61407659 +1 2.82372304 +1 -0.00663712 +1
Na 1.61496276 +1 0.92690162 +1 2.66778922 +1
Na 6.54107380 +1 -0.02042862 +1 -0.01311801 +1
Na -3.30633360 +1 -0.01058141 +1 -0.00950928 +1
Na 1.61448731 +1 -0.96959088 +1 5.35350597 +1
Na 1.61764729 +1 4.71706210 +1 -2.69336626 +1
Na 3.25796489 +1 5.66352100 +1 -0.01136821 +1
Na -0.02863213 +1 1.87691207 +1 5.35090144 +1
Na -1.66414039 +1 -2.85474661 +1 -0.00568028 +1
Na 4.90117231 +1 -0.96617671 +1 -2.69472589 +1
Na 3.25669929 +1 1.87285356 +1 5.34807895 +1
Na -0.02729832 +1 5.66952075 +1 -0.01175540 +1
Na 4.89839061 +1 -2.86043819 +1 -0.00899313 +1
Na -1.66226704 +1 -0.96034740 +1 -2.69225720 +1
Mo 4.89228513 +1 2.81879775 +1 1.99606802 +1
Mo -4.94080418 +1 -2.85030866 +1 -2.01784390 +1
Mo -1.66550619 +1 2.82253443 +1 1.99853421 +1
Mo 1.62019136 +1 -2.85393474 +1 -2.01935289 +1
Mo 1.61539363 +1 -2.85614521 +1 1.99825446 +1
Mo -1.66283351 +1 2.82965455 +1 -2.01986134 +1
Mo 1.61699887 +1 0.93375284 +1 -3.35950245 +1
Mo -1.66420769 +1 -0.96380200 +1 3.34348620 +1
O 3.44974334 +1 1.98870837 +1 1.40965175 +1
O -0.22511547 +1 1.98982955 +1 1.41044998 +1
O 1.61667439 +1 -1.19310791 +1 1.40825345 +1
O 1.61622357 +1 0.93464452 +1 -1.59494583 +1
O -3.49966966 +1 -2.01862401 +1 -1.42817580 +1
O 6.74677575 +1 -2.03236219 +1 -1.43527866 +1
O 1.61930560 +1 6.84636245 +1 -1.43618044 +1
O 1.61628400 +1 0.92578429 +1 6.94032863 +1
O -3.10756652 +1 1.99199839 +1 1.41123207 +1
O 6.33105417 +1 1.98365158 +1 1.40839471 +1
O 1.61739504 +1 2.59677784 +1 -3.94960146 +1
O 1.61483237 +1 -2.85460226 +1 3.76277695 +1
O 3.06263010 +1 -2.02373534 +1 -1.43154596 +1
O 0.17703741 +1 -2.02554898 +1 -1.43131787 +1
O 1.61398800 +1 3.05615081 +1 3.93062144 +1
O 1.61364896 +1 4.72420020 +1 1.57864648 +1
O 0.17292327 +1 -3.68627490 +1 1.41160402 +1
O 3.05697107 +1 0.09975728 +1 -3.94639978 +1
O 4.89426519 +1 4.48135514 +1 1.40479099 +1
O -1.66535086 +1 2.82201719 +1 3.76293619 +1
O -0.22303007 +1 3.66203940 +1 -1.42887503 +1
O 3.46010845 +1 -0.13868744 +1 3.93028134 +1
O -1.66439851 +1 1.16446366 +1 -1.43526830 +1
O 4.90155592 +1 -0.96847497 +1 1.57629221 +1
O 0.17531177 +1 0.10301073 +1 -3.94705359 +1
O 3.05494018 +1 -3.68936120 +1 1.40919116 +1
O -1.66440027 +1 4.48506101 +1 1.40743335 +1
O 4.89211714 +1 2.81937413 +1 3.76049847 +1
O -0.22375532 +1 -0.13155441 +1 3.93276315 +1
O 3.46000473 +1 3.65291869 +1 -1.43371788 +1
O 4.90392022 +1 1.15877471 +1 -1.43775054 +1
O -1.66506941 +1 -0.96014064 +1 1.57879869 +1
Tv 6.56602960 +1 3.78772894 +1 -5.36765301 +1
Tv 6.56386456 +1 -3.80016649 +1 5.36109052 +1
Tv -0.00641483 +1 7.57479642 +1 5.36298666 +1