SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:04:39 2021
No. of days remaining = 365
Empirical Formula: O64 Mn16 K16 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium permanganate (KMnO4)
h=-200.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3596.33855 KCAL/MOL = -15047.08048 KJ/MOL
H.o.F. per unit cell = -224.77116 KCAL, for 16 unit cells, unit cell = O4 Mn1 K1
TOTAL ENERGY = -22735.46842 EV
ELECTRONIC ENERGY = -57032700.31658 EV
CORE-CORE REPULSION = 57009964.84817 EV
VOLUME OF UNIT CELL = 431.981 CUBIC ANGSTROMS
DENSITY = 2.430 GRAMS/CC
A = 8.639 ANGSTROMS
B = 4.514 ANGSTROMS
C = 11.351 ANGSTROMS
ALPHA = 86.837 DEGREES
BETA = 87.991 DEGREES
GAMMA = 77.884 DEGREES
VOLUME OF CLUSTER = 1727.92235 ANGSTROMS**3 = 1040.578 CM**3/MOLE
GRADIENT NORM = 4.77388 = 0.48723 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 7.777895 EV
HOMO LUMO ENERGIES (EV) = -7.778 0.034
MOLECULAR WEIGHT = 2528.5424
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.07 GPa
Tv( 98) Pressure: -0.00 GPa
Tv( 99) Pressure: 0.01 GPa
SCF CALCULATIONS = 310
WALL-CLOCK TIME = 2 HOURS 38 MINUTES AND 36.430 SECONDS
COMPUTATION TIME = 2 HOURS 35 MINUTES AND 22.023 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium permanganate (KMnO4)
h=-200.1 hr=crc
Mn 1.96271254 +1 0.49652531 +1 -0.50983061 +1
O -2.94230098 +1 -3.97619566 +1 -1.19093051 +1
O -8.00221301 +1 3.80802679 +1 4.63790428 +1
O -6.47149140 +1 -2.89870274 +1 -1.12028986 +1
O -6.26844122 +1 2.00300006 +1 3.95930023 +1
O -8.45297070 +1 -2.72783465 +1 0.59528876 +1
O 1.59196625 +1 1.18968899 +1 -2.11219254 +1
O -5.13251029 +1 -4.04417365 +1 0.38118384 +1
Mn -4.33626824 +1 -3.26152835 +1 -0.99288209 +1
Mn -7.43200190 +1 2.90865656 +1 3.35055965 +1
Mn -7.07863692 +1 -3.52878873 +1 0.36637531 +1
O 3.32832425 +1 1.24189860 +1 -0.17493316 +1
O -3.98695528 +1 -1.75171891 +1 -0.57633386 +1
O -8.40403824 +1 1.87983515 +1 2.58674030 +1
O -7.55200019 +1 -5.00387557 +1 0.00728944 +1
K -3.76652980 +1 4.71800466 +1 0.71395266 +1
K -6.15914555 +1 -0.39788224 +1 -1.57180738 +1
K -2.40557790 +1 -0.71769125 +1 2.02993482 +1
K 1.57543773 +1 2.51427792 +1 2.68988269 +1
O -5.31843152 +1 -4.62347982 +1 -1.83514121 +1
O 0.55528239 +1 -0.86541168 +1 -0.62580864 +1
O -5.97822064 +1 -2.18946125 +1 1.10998382 +1
O -6.17047999 +1 3.70152882 +1 2.38384942 +1
O 0.82424126 +1 1.40920216 +1 0.15000173 +1
Mn 7.78629999 +1 -4.33523713 +1 -0.24687265 +1
O 4.28685229 +1 -8.27263291 +1 -1.24006421 +1
O 0.32783832 +1 -0.47904189 +1 1.92878877 +1
O -1.92037047 +1 -6.53595323 +1 0.93062329 +1
O 1.58667114 +1 -2.76910482 +1 2.11540758 +1
O -3.08248619 +1 -7.78038607 +1 2.77658864 +1
O 7.84336286 +1 -3.59593887 +1 -1.66440184 +1
O 2.80066967 +1 -6.76767611 +1 0.08378294 +1
Mn 3.29273396 +1 -6.99617335 +1 -1.44939676 +1
Mn 0.79454777 +1 -1.79482707 +1 1.10180191 +1
Mn -1.67741300 +1 -7.77079706 +1 1.94941475 +1
O 8.21908981 +1 -3.18154642 +1 0.84209978 +1
O 4.32235152 +1 -5.77925629 +1 -1.60961690 +1
O -0.59230770 +1 -2.57606159 +1 0.84991443 +1
O -1.76599816 +1 -9.01850724 +1 0.92437674 +1
K 4.14181267 +1 -2.26918457 +1 -0.32584737 +1
K 0.46541726 +1 -5.32609383 +1 -0.58243847 +1
K 5.56018575 +1 -6.66405982 +1 1.22127221 +1
K 7.53303350 +1 -0.08933680 +1 2.75602992 +1
O 1.65657067 +1 -7.99560252 +1 -1.70729994 +1
O 7.73388559 +1 -6.13612584 +1 -0.61670855 +1
O 0.06615852 +1 -6.97040350 +1 2.00929874 +1
O 2.29626446 +1 -0.70380365 +1 0.75795817 +1
O 6.17814490 +1 -4.38692527 +1 -0.03374717 +1
Mn 2.31481281 +1 0.16100380 +1 -3.51608735 +1
O -0.19403003 +1 -3.01485967 +1 -7.10135985 +1
O -4.95282119 +1 2.13953604 +1 -0.63573308 +1
O -6.01771889 +1 -4.23301026 +1 -4.40684036 +1
O -3.16193660 +1 2.93398962 +1 -2.10152084 +1
O -7.23686815 +1 -2.35402749 +1 -3.32126859 +1
O 2.77143852 +1 -1.16082237 +1 -4.33799635 +1
O -1.33987089 +1 -4.33884124 +1 -5.30739209 +1
Mn -1.61502122 +1 -3.08801076 +1 -6.30224006 +1
Mn -4.78237576 +1 2.91636823 +1 -2.02820603 +1
Mn -6.46743931 +1 -3.74450373 +1 -2.92820944 +1
O 3.71634950 +1 0.92450799 +1 -3.27804774 +1
O -1.58759853 +1 -1.86891146 +1 -5.24062281 +1
O -5.14019867 +1 1.77479656 +1 -3.16716615 +1
O -7.68624760 +1 -4.72441619 +1 -2.59211776 +1
K -2.36230786 +1 5.04190043 +1 -3.52843336 +1
K -4.43105959 +1 -1.81115730 +1 -5.26291845 +1
K -1.01300632 +1 0.69733301 +1 -2.09526700 +1
K 2.90529431 +1 3.60753801 +1 -1.87946329 +1
O -3.31507028 +1 -3.96396761 +1 -6.43679080 +1
O 0.79825727 +1 -0.91200793 +1 -3.16896955 +1
O -4.83788682 +1 -2.72137618 +1 -2.63262281 +1
O -4.71967677 +1 4.72438299 +1 -1.68988438 +1
O 1.52107479 +1 1.13386517 +1 -4.52832528 +1
Mn 10.49088933 +1 -4.42098720 +1 -5.59232714 +1
O 5.18466676 +1 -8.21733014 +1 -4.98551553 +1
O 1.53431537 +1 -2.80264093 +1 -0.30669962 +1
O 1.91258117 +1 -6.76675062 +1 -4.77955094 +1
O 2.24100005 +1 -3.03899585 +1 -2.58929717 +1
O -0.23954056 +1 -6.71230808 +1 -3.15414925 +1
O 11.05863234 +1 -5.24399317 +1 -6.92651308 +1
O 3.22949055 +1 -7.87410244 +1 -3.25987691 +1
Mn 3.84299413 +1 -7.36024432 +1 -4.79031941 +1
Mn 1.12345471 +1 -2.11924813 +1 -1.90608109 +1
Mn 1.13182495 +1 -7.47469323 +1 -3.35412552 +1
O 11.51088242 +1 -3.44192787 +1 -4.82078256 +1
O 4.36125120 +1 -5.88261282 +1 -4.49814553 +1
O -0.24712708 +1 -2.86609992 +1 -2.20065057 +1
O 0.72277104 +1 -8.98315161 +1 -3.70979698 +1
K 5.52087580 +1 -0.95312240 +1 -4.42252658 +1
K 1.66326811 +1 -4.22203207 +1 -5.18295475 +1
K 6.78228816 +1 -6.54360830 +1 -2.98817070 +1
K 9.41705212 +1 -1.24866502 +1 -0.90274569 +1
O 2.67674120 +1 -8.67902030 +1 -5.44742281 +1
O 9.21949051 +1 -5.25267633 +1 -4.67748773 +1
O 2.14720010 +1 -6.11716952 +1 -2.56622833 +1
O 2.53850736 +1 -0.75603897 +1 -1.78617408 +1
O 9.37036791 +1 -3.43925599 +1 -6.15172997 +1
Tv 14.24161935 +1 -9.68326779 +1 1.39810958 +1
Tv 3.18752539 +1 0.08774675 +1 -8.44556302 +1
Tv 6.49690435 +1 9.11617442 +1 1.87736860 +1