SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:19:05 2021
No. of days remaining = 363
Empirical Formula: C24 O48 Na24 = 96 atoms
MERS=(3,1,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Natroxalate Na2(C2O4)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3617.39707 KCAL/MOL = -15135.18936 KJ/MOL
H.o.F. per unit cell = -301.44976 KCAL, for 12 unit cells, unit cell = C2 O4 Na2
TOTAL ENERGY = -17363.74554 EV
ELECTRONIC ENERGY = -38390092.39563 EV
CORE-CORE REPULSION = 38372728.65009 EV
VOLUME OF UNIT CELL = 206.860 CUBIC ANGSTROMS
DENSITY = 2.151 GRAMS/CC
A = 3.679 ANGSTROMS
B = 10.592 ANGSTROMS
C = 5.319 ANGSTROMS
ALPHA = 90.053 DEGREES
BETA = 89.870 DEGREES
GAMMA = 93.682 DEGREES
VOLUME OF CLUSTER = 1241.16108 ANGSTROMS**3 = 747.444 CM**3/MOLE
GRADIENT NORM = 4.36206 = 0.44520 PER ATOM
NO. OF FILLED LEVELS = 204
IONIZATION POTENTIAL = 10.413838 EV
HOMO LUMO ENERGIES (EV) = -10.414 -0.066
MOLECULAR WEIGHT = 1607.9897
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.01 GPa
Tv( 98) Pressure: 0.05 GPa
Tv( 99) Pressure: 0.04 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 2 MINUTES AND 9.914 SECONDS
COMPUTATION TIME = 2 MINUTES AND 9.308 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Natroxalate Na2(C2O4)
Na 0.24209091 +1 -0.03264471 +1 -0.03923261 +1
C -0.53633901 +1 -2.18419220 +1 2.18114396 +1
O -0.34209028 +1 -3.04005575 +1 3.06712346 +1
O -0.16757682 +1 -1.00228571 +1 2.25479138 +1
Na 1.88084882 +1 -2.69168757 +1 -2.23158993 +1
C -1.29793286 +1 -2.62840656 +1 0.89581275 +1
O -1.50784208 +1 -1.76829449 +1 0.01831463 +1
O -1.65616286 +1 -3.81357939 +1 0.81918767 +1
Na 1.58767456 +1 0.55904663 +1 3.05138184 +1
O -0.05237229 +1 0.91889113 +1 -2.22656090 +1
O -1.23551051 +1 -0.36974579 +1 -5.26407673 +1
O 0.12143115 +1 -1.12098505 +1 -3.03021317 +1
O -1.39868064 +1 1.67459939 +1 -4.46658963 +1
Na 0.51814481 +1 -2.09875504 +1 -5.31569379 +1
C -0.25309641 +1 0.05896568 +1 -3.10711086 +1
C -1.02871717 +1 0.49267063 +1 -4.38828303 +1
Na -3.44528434 +1 -0.01324930 +1 0.00018822 +1
C -4.22065111 +1 -2.16901391 +1 2.21175655 +1
O -4.01275277 +1 -3.02884576 +1 3.08985112 +1
O -3.86506687 +1 -0.98291357 +1 2.29185931 +1
Na -1.79434059 +1 -2.65799089 +1 -2.18924240 +1
C -4.98139253 +1 -2.61099435 +1 0.92495367 +1
O -5.18511571 +1 -1.75439535 +1 0.04313267 +1
O -5.34498790 +1 -3.79517042 +1 0.85031230 +1
Na -2.08841674 +1 0.53600870 +1 3.09306654 +1
O -3.73344494 +1 0.91167194 +1 -2.20165678 +1
O -4.91376687 +1 -0.38147559 +1 -5.23965647 +1
O -3.57962555 +1 -1.13524769 +1 -2.99284093 +1
O -5.08826354 +1 1.66023572 +1 -4.44074675 +1
Na -3.16802157 +1 -2.10995057 +1 -5.27714331 +1
C -3.94455899 +1 0.04824344 +1 -3.07507574 +1
C -4.71538827 +1 0.47928828 +1 -4.36018199 +1
Na -7.12613323 +1 0.00833477 +1 0.01901646 +1
C -7.90156856 +1 -2.15047108 +1 2.21919553 +1
O -7.69059978 +1 -3.01192643 +1 3.09502530 +1
O -7.54948071 +1 -0.96373087 +1 2.30173458 +1
Na -5.48205817 +1 -2.66478241 +1 -2.15965086 +1
C -8.65851414 +1 -2.59457731 +1 0.93076123 +1
O -8.84928222 +1 -1.74119648 +1 0.04201241 +1
O -9.03139331 +1 -3.77553845 +1 0.85919860 +1
Na -5.77358685 +1 0.54813569 +1 3.12430465 +1
O -7.40956993 +1 0.90111919 +1 -2.19369634 +1
O -8.57543705 +1 -0.38506002 +1 -5.24007556 +1
O -7.26531126 +1 -1.14720997 +1 -2.98356679 +1
O -8.77644477 +1 1.64856764 +1 -4.42829463 +1
Na -6.84378179 +1 -2.12436454 +1 -5.26350463 +1
C -7.62473780 +1 0.03731001 +1 -3.06617842 +1
C -8.39152601 +1 0.47142643 +1 -4.35271163 +1
Na 0.22607009 +1 5.28960159 +1 -0.02696481 +1
C -0.55555654 +1 3.13446062 +1 2.18280562 +1
O -0.36385422 +1 2.27952855 +1 3.07051862 +1
O -0.18270063 +1 4.31505890 +1 2.25538971 +1
Na 1.89564943 +1 2.62929077 +1 -2.23341098 +1
C -1.31369207 +1 2.69079930 +1 0.89472869 +1
O -1.53088545 +1 3.55353473 +1 0.02179754 +1
O -1.65852616 +1 1.50198016 +1 0.80969598 +1
Na 1.58199238 +1 5.88168235 +1 3.06549901 +1
O -0.07807393 +1 6.23991523 +1 -2.20596462 +1
O -1.24344057 +1 4.95765167 +1 -5.25029516 +1
O 0.13990227 +1 4.21244720 +1 -3.03067014 +1
O -1.38770907 +1 7.00739514 +1 -4.46060217 +1
Na 0.50056256 +1 3.21379878 +1 -5.30743002 +1
C -0.25455638 +1 5.38666598 +1 -3.09801666 +1
C -1.02703809 +1 5.82288891 +1 -4.37957840 +1
Na -3.46375478 +1 5.31252943 +1 0.01666777 +1
C -4.24207973 +1 3.14727542 +1 2.21569748 +1
O -4.04185461 +1 2.28728906 +1 3.09569107 +1
O -3.87800382 +1 4.33068809 +1 2.29733703 +1
Na -1.77725985 +1 2.66738523 +1 -2.19323595 +1
C -4.99706183 +1 2.70950937 +1 0.92372646 +1
O -5.20598510 +1 3.57240620 +1 0.04899629 +1
O -5.34793154 +1 1.52259143 +1 0.83534819 +1
Na -2.09479791 +1 5.85698382 +1 3.10947851 +1
O -3.75541269 +1 6.23247741 +1 -2.18198558 +1
O -4.92269586 +1 4.94806839 +1 -5.22661144 +1
O -3.56413802 +1 4.19605139 +1 -2.99262450 +1
O -5.07908362 +1 6.99349943 +1 -4.43167205 +1
Na -3.18524013 +1 3.20190220 +1 -5.27060242 +1
C -3.94608339 +1 5.37481779 +1 -3.06573480 +1
C -4.71506785 +1 5.80971431 +1 -4.35039482 +1
Na -7.13957910 +1 5.33034595 +1 0.03353015 +1
C -7.92105269 +1 3.16661581 +1 2.22334143 +1
O -7.71335759 +1 2.30489831 +1 3.09999966 +1
O -7.56557486 +1 4.35219188 +1 2.30708162 +1
Na -5.46587118 +1 2.66092478 +1 -2.16020378 +1
C -8.67254659 +1 2.72404234 +1 0.93090278 +1
O -8.86842246 +1 3.58076511 +1 0.04662307 +1
O -9.03345617 +1 1.53975601 +1 0.85021956 +1
Na -5.77765592 +1 5.86894651 +1 3.13838724 +1
O -7.43402132 +1 6.22103059 +1 -2.17378404 +1
O -8.58476314 +1 4.94268758 +1 -5.22771991 +1
O -7.25021406 +1 4.18323325 +1 -2.98285831 +1
O -8.76628334 +1 6.98085051 +1 -4.42062160 +1
Na -6.86274940 +1 3.18534359 +1 -5.25548552 +1
C -7.62783348 +1 5.36293905 +1 -3.05676513 +1
C -8.39156792 +1 5.80045213 +1 -4.34366268 +1
Tv -11.03796342 +1 0.00961420 +1 0.08690756 +1
Tv 0.59700483 +1 -0.00492823 +1 -10.57507341 +1
Tv -0.01486007 +1 10.63774279 +1 0.00412469 +1