SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:21:48 2021
No. of days remaining = 365
Empirical Formula: O32 Na64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium oxide (Na2O) (ICSD 1102678)
h=-99.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3274.39830 KCAL/MOL = -13700.08249 KJ/MOL
H.o.F. per unit cell = -102.32495 KCAL, for 32 unit cells, unit cell = O1 Na2
TOTAL ENERGY = -9977.17970 EV
ELECTRONIC ENERGY = -15076138.69587 EV
CORE-CORE REPULSION = 15066161.51617 EV
VOLUME OF UNIT CELL = 169.008 CUBIC ANGSTROMS
DENSITY = 2.436 GRAMS/CC
A = 5.530 ANGSTROMS
B = 5.529 ANGSTROMS
C = 5.527 ANGSTROMS
ALPHA = 90.039 DEGREES
BETA = 90.028 DEGREES
GAMMA = 90.053 DEGREES
VOLUME OF CLUSTER = 1352.06041 ANGSTROMS**3 = 814.229 CM**3/MOLE
GRADIENT NORM = 3.94285 = 0.40242 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.920007 EV
HOMO LUMO ENERGIES (EV) = -10.920 -0.384
MOLECULAR WEIGHT = 1983.3261
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.10 GPa
Tv( 98) Pressure: 0.09 GPa
Tv( 99) Pressure: 0.09 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 1 MINUTE AND 12.711 SECONDS
COMPUTATION TIME = 1 MINUTE AND 11.506 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium oxide (Na2O) (ICSD 1102678)
h=-99.0 hr=crc
Na 0.00945911 +1 0.00730705 +1 -0.00323495 +1
Na -4.78175002 +1 0.00984573 +1 0.00666788 +1
Na -3.18265969 +1 -2.24477369 +1 0.00332598 +1
Na -1.58049350 +1 2.26865107 +1 0.00481460 +1
Na -3.17588190 +1 1.13073900 +1 -1.94595206 +1
Na -1.57416805 +1 -1.13043322 +1 1.95737003 +1
Na -3.16991227 +1 1.12657792 +1 1.95781135 +1
Na -1.58351484 +1 -1.12915630 +1 -1.95745824 +1
O -2.38046825 +1 0.00453472 +1 0.00241720 +1
O 0.81157931 +1 2.25951864 +1 -0.00035592 +1
O 0.81057495 +1 -1.12650952 +1 1.95535036 +1
O 0.80692622 +1 -1.12570310 +1 -1.95555941 +1
Na 3.20304328 +1 2.25728245 +1 3.90855588 +1
Na -1.57139835 +1 2.26098224 +1 3.90740864 +1
Na 0.01711068 +1 -0.00133872 +1 3.91522989 +1
Na 1.61827581 +1 4.52243099 +1 3.91092328 +1
Na 0.02383033 +1 3.39325997 +1 1.95419336 +1
Na 1.61183005 +1 1.13146174 +1 5.86963298 +1
Na 0.02077255 +1 3.39168251 +1 5.86457993 +1
Na 1.60751979 +1 1.12768807 +1 1.95436143 +1
O 0.81557565 +1 2.25994460 +1 3.91059649 +1
O 4.00606507 +1 4.51360082 +1 3.91109653 +1
O 4.00271304 +1 1.13012721 +1 5.86695901 +1
O 3.99873789 +1 1.12890035 +1 1.95532780 +1
Na 3.19881225 +1 2.26511558 +1 -3.91208413 +1
Na -1.58914696 +1 2.26070816 +1 -3.90580350 +1
Na 0.00595882 +1 0.00355766 +1 -3.91344569 +1
Na 1.60216199 +1 4.52157239 +1 -3.91217869 +1
Na 0.00762469 +1 3.38134069 +1 -5.86410899 +1
Na 1.61030799 +1 1.12359476 +1 -1.95931537 +1
Na 0.01772729 +1 3.38263464 +1 -1.95463728 +1
Na 1.60645940 +1 1.12683991 +1 -5.86708377 +1
O 0.80730257 +1 2.25811953 +1 -3.91074147 +1
O 4.00132406 +1 4.51531337 +1 -3.91352228 +1
O 3.99556466 +1 1.12890881 +1 -1.95648952 +1
O 3.99428682 +1 1.12991244 +1 -5.86809674 +1
Na 6.38713921 +1 4.52129030 +1 -0.00023497 +1
Na 1.60919407 +1 4.52550868 +1 -0.00486892 +1
Na 3.19627027 +1 2.26132572 +1 -0.00152434 +1
Na 4.79584631 +1 6.78211634 +1 -0.00624764 +1
Na 3.20884226 +1 5.64312145 +1 -1.96316429 +1
Na 4.80098447 +1 3.37809443 +1 1.95400297 +1
Na 3.21290979 +1 5.64048378 +1 1.95191885 +1
Na 4.79862247 +1 3.38198219 +1 -1.95505204 +1
O 4.00023062 +1 4.51592105 +1 -0.00230607 +1
O 7.19166302 +1 6.77210917 +1 -0.00238066 +1
O 7.18822329 +1 3.38324051 +1 1.95407030 +1
O 7.18606739 +1 3.38444181 +1 -1.95816430 +1
Na 3.20079191 +1 -4.50222251 +1 0.00672461 +1
Na -1.59054995 +1 -4.50114868 +1 0.00001319 +1
Na 0.00031135 +1 -6.76062329 +1 -0.00533588 +1
Na 1.59983558 +1 -2.25009126 +1 0.00129519 +1
Na 0.01142124 +1 -3.38390862 +1 -1.95766540 +1
Na 1.60641925 +1 -5.64845766 +1 1.95300494 +1
Na 0.01503046 +1 -3.38941963 +1 1.95885324 +1
Na 1.61115144 +1 -5.63537286 +1 -1.95146167 +1
O 0.80625715 +1 -4.50846113 +1 0.00121223 +1
O 3.99685088 +1 -2.25347494 +1 0.00067263 +1
O 3.99751271 +1 -5.64118979 +1 1.95381288 +1
O 3.99393380 +1 -5.64087957 +1 -1.95501695 +1
Na 6.39385886 +1 -2.25269632 +1 3.92079853 +1
Na 1.61020687 +1 -2.25672128 +1 3.91068990 +1
Na 3.19912230 +1 -4.51724896 +1 3.90829058 +1
Na 4.79230617 +1 -0.00091028 +1 3.91579270 +1
Na 3.20290675 +1 -1.12676590 +1 1.95334763 +1
Na 4.79088163 +1 -3.38794657 +1 5.86604005 +1
Na 3.19920723 +1 -1.12962897 +1 5.87226183 +1
Na 4.80112491 +1 -3.38123419 +1 1.96161553 +1
O 3.99780411 +1 -2.25522487 +1 3.91191996 +1
O 7.19084501 +1 -0.00018974 +1 3.91190711 +1
O 7.18913846 +1 -3.38421237 +1 5.86507245 +1
O 7.18717471 +1 -3.38447390 +1 1.95300891 +1
Na 6.38306150 +1 -2.25039447 +1 -3.91267356 +1
Na 1.60320148 +1 -2.24974117 +1 -3.91091917 +1
Na 3.19438110 +1 -4.50909256 +1 -3.91584641 +1
Na 4.78347796 +1 0.00283924 +1 -3.91482728 +1
Na 3.19573971 +1 -1.13247361 +1 -5.87462999 +1
Na 4.79545812 +1 -3.39090619 +1 -1.95785045 +1
Na 3.20372938 +1 -1.13238899 +1 -1.95199401 +1
Na 4.79406519 +1 -3.38637222 +1 -5.87012900 +1
O 3.99212740 +1 -2.25523772 +1 -3.91182816 +1
O 7.18340978 +1 -0.00087944 +1 -3.91431921 +1
O 7.18191811 +1 -3.38597177 +1 -1.95923827 +1
O 7.17939099 +1 -3.38539446 +1 -5.86982051 +1
Na 9.57067658 +1 0.00622779 +1 0.00152890 +1
Na 4.79381365 +1 0.00878655 +1 0.00016937 +1
Na 6.38282705 +1 -2.25121251 +1 -0.00221823 +1
Na 7.97087236 +1 2.25879460 +1 -0.00111998 +1
Na 6.38859766 +1 1.12355776 +1 -1.96351652 +1
Na 7.98555666 +1 -1.13700623 +1 1.95649882 +1
Na 6.39296609 +1 1.12138623 +1 1.96224249 +1
Na 7.98492662 +1 -1.13231284 +1 -1.95712836 +1
O 7.18265366 +1 -0.00000917 +1 -0.00133022 +1
O 10.37426688 +1 2.25635203 +1 -0.00347138 +1
O 10.37576326 +1 -1.13077121 +1 1.95190537 +1
O 10.37269275 +1 -1.12962808 +1 -1.96169742 +1
Tv 6.38934269 +1 4.51043516 +1 7.82122483 +1
Tv 6.37763577 +1 4.51157046 +1 -7.82634639 +1
Tv 6.37214122 +1 -9.03303291 +1 -0.00393240 +1