SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:47:12 2021
No. of days remaining = 364
Empirical Formula: O36 K4 Na8 P12 = 60 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3639.32743 KCAL/MOL = -15226.94595 KJ/MOL
H.o.F. per unit cell = -909.83186 KCAL, for 4 unit cells, unit cell = O9 K1 Na2 P3
TOTAL ENERGY = -12911.02935 EV
ELECTRONIC ENERGY = -35917834.88769 EV
CORE-CORE REPULSION = 35904923.85834 EV
VOLUME OF UNIT CELL = 400.893 CUBIC ANGSTROMS
DENSITY = 2.667 GRAMS/CC
A = 6.196 ANGSTROMS
B = 12.091 ANGSTROMS
C = 5.705 ANGSTROMS
ALPHA = 105.992 DEGREES
BETA = 95.961 DEGREES
GAMMA = 99.001 DEGREES
VOLUME OF CLUSTER = 801.78562 ANGSTROMS**3 = 482.846 CM**3/MOLE
GRADIENT NORM = 4.55317 = 0.58781 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 8.159146 EV
HOMO LUMO ENERGIES (EV) = -8.159 -0.028
MOLECULAR WEIGHT = 1287.9749
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.18 GPa
Tv( 62) Pressure: 0.17 GPa
Tv( 63) Pressure: 0.02 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 3 MINUTES AND 51.789 SECONDS
COMPUTATION TIME = 3 MINUTES AND 50.625 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Disodium potassium cyclo-triphosphate (Na2KP3O9) (ICSD 2346)
K -1.16624071 +1 1.66735243 +1 -0.32493993 +1
K 4.68465259 +1 -6.18952212 +1 1.52311318 +1
Na 0.68891544 +1 -1.58084661 +1 -2.46303969 +1
Na 3.44656200 +1 -7.09105878 +1 -4.15993792 +1
Na 3.61980097 +1 -3.42173280 +1 -3.86142012 +1
Na 0.54239639 +1 -5.24000515 +1 -2.76731221 +1
P 2.73450919 +1 -4.04562423 +1 -0.72011817 +1
P -2.11877791 +1 -4.82535659 +1 -1.43729745 +1
P 2.54199372 +1 -7.05459636 +1 -1.01846436 +1
P -1.93825525 +1 -1.81476370 +1 -1.14669945 +1
P 5.06947435 +1 -5.60466229 +1 -1.75758710 +1
P 1.99138417 +1 1.27875626 +1 -1.51237978 +1
O 2.12573415 +1 -3.43008266 +1 -1.93138335 +1
O 2.03965288 +1 -5.22909411 +1 -4.68867708 +1
O 2.52986041 +1 -3.41731645 +1 0.58714811 +1
O -1.90864455 +1 -5.46375874 +1 -2.73825759 +1
O 6.03923128 +1 -7.62664841 +1 -4.22751739 +1
O -1.88798134 +1 -1.04556242 +1 -2.40564304 +1
O 1.78386100 +1 -7.48320740 +1 -2.21337190 +1
O 2.35295916 +1 -1.18067511 +1 -4.41140695 +1
O 3.30040539 +1 -10.16451290 +1 -4.13581383 +1
O 0.84197470 +1 1.52445362 +1 -2.43449087 +1
O 2.06639779 +1 -5.52328932 +1 -0.79143648 +1
O -1.45682060 +1 -3.34458556 +1 -1.37064889 +1
O 4.26979308 +1 -4.38000172 +1 -1.02589886 +1
O 2.79023990 +1 0.05352259 +1 -2.24530452 +1
O 4.06056600 +1 -6.84865785 +1 -1.51642805 +1
O -3.45953230 +1 -2.02152574 +1 -0.65480031 +1
O 5.22547247 +1 -5.40387102 +1 -3.19519674 +1
O -1.07563335 +1 -3.27226477 +1 -3.43749991 +1
K 1.74528784 +1 6.00264354 +1 2.97488880 +1
K 7.59608018 +1 -1.84916165 +1 4.87906348 +1
Na 3.61525539 +1 2.76715488 +1 0.89132397 +1
Na 6.36959130 +1 -2.74459791 +1 -0.80897217 +1
Na 6.51590212 +1 0.91729420 +1 -0.50556150 +1
Na 3.43952207 +1 -0.90799928 +1 0.59020247 +1
P 5.63141684 +1 0.30106120 +1 2.63285535 +1
P 0.78279637 +1 -0.48136422 +1 1.91698110 +1
P 5.45577795 +1 -2.70982854 +1 2.34052114 +1
P 0.97379563 +1 2.53057401 +1 2.21636257 +1
P 7.97761556 +1 -1.25057312 +1 1.60373005 +1
P 4.90879074 +1 5.60549596 +1 1.78483259 +1
O 5.01647259 +1 0.90226895 +1 1.41740576 +1
O 4.93625192 +1 -0.89387166 +1 -1.33613085 +1
O 5.42433559 +1 0.94208054 +1 3.93315649 +1
O 0.98761103 +1 -1.11063479 +1 0.61009697 +1
O 8.94528378 +1 -3.28482735 +1 -0.87065420 +1
O 1.02328671 +1 3.30485145 +1 0.96042945 +1
O 4.70949726 +1 -3.13908010 +1 1.13802607 +1
O 5.27595957 +1 3.15809598 +1 -1.05292509 +1
O 6.21946605 +1 -5.84781702 +1 -0.83564213 +1
O 3.75806143 +1 5.84693746 +1 0.86374468 +1
O 4.97089876 +1 -1.18105066 +1 2.56822332 +1
O 1.44738332 +1 0.99831528 +1 1.98681549 +1
O 7.16703414 +1 -0.02639302 +1 2.32191540 +1
O 5.72002139 +1 4.38165369 +1 1.06729386 +1
O 6.97693657 +1 -2.49934791 +1 1.85373434 +1
O -0.54518292 +1 2.32460628 +1 2.71544907 +1
O 8.13451441 +1 -1.05083232 +1 0.16591049 +1
O 1.83402454 +1 1.07419443 +1 -0.07546739 +1
Tv 5.82878221 +1 8.67384534 +1 6.65990650 +1
Tv -9.77818501 +1 6.34073932 +1 -3.22001232 +1
Tv 3.54423427 +1 0.20078801 +1 -4.46584028 +1