SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:59:50 2021
No. of days remaining = 364
Empirical Formula: C20 H16 O28 K8 = 72 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-((mu-8-Croconato)-di-aqua-di-potassium) (XEYYUV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1540.71014 KCAL/MOL = -6446.33123 KJ/MOL
H.o.F. per unit cell = -385.17754 KCAL, for 4 unit cells, unit cell = C5 H4 O7 K2
TOTAL ENERGY = -11002.53532 EV
ELECTRONIC ENERGY = -23380767.57957 EV
CORE-CORE REPULSION = 23369765.04426 EV
VOLUME OF UNIT CELL = 484.310 CUBIC ANGSTROMS
DENSITY = 1.744 GRAMS/CC
A = 3.581 ANGSTROMS
B = 9.737 ANGSTROMS
C = 13.891 ANGSTROMS
ALPHA = 90.028 DEGREES
BETA = 89.875 DEGREES
GAMMA = 90.580 DEGREES
VOLUME OF CLUSTER = 968.61952 ANGSTROMS**3 = 583.316 CM**3/MOLE
GRADIENT NORM = 10.87568 = 1.28171 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 7.386177 EV
HOMO LUMO ENERGIES (EV) = -7.386 -1.394
MOLECULAR WEIGHT = 1017.1160
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.25 GPa
Tv( 74) Pressure: 0.31 GPa
Tv( 75) Pressure: 0.28 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 2 MINUTES AND 1.223 SECONDS
COMPUTATION TIME = 1 MINUTE AND 58.585 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-((mu-8-Croconato)-di-aqua-di-potassium) (XEYYUV)
K 0.06285687 +1 0.13692775 +1 -0.19077922 +1
O 0.28497916 +1 -9.18888606 +1 0.24959564 +1
C 0.61763142 +1 -8.03022543 +1 0.18553657 +1
C -0.17530704 +1 -6.82365549 +1 0.61147568 +1
O -1.34130511 +1 -6.86738165 +1 0.98097882 +1
C 0.66905542 +1 -5.64502935 +1 0.43802038 +1
O 0.30834152 +1 -4.48447561 +1 0.77009730 +1
O 0.60485901 +1 -2.62980956 +1 -1.11497065 +1
H 0.60268840 +1 -3.31706846 +1 -0.39635909 +1
H 1.21131926 +1 -2.99546391 +1 -1.75352295 +1
C 1.90086152 +1 -6.02170055 +1 -0.18496916 +1
C 1.92556121 +1 -7.49575816 +1 -0.34696489 +1
O 2.81949923 +1 -8.17458416 +1 -0.81074988 +1
O 2.83566748 +1 -5.29559636 +1 -0.57318935 +1
K -6.96377998 +1 2.34180856 +1 3.82218711 +1
O 3.87629117 +1 -3.64924297 +1 1.25704808 +1
H 3.36847835 +1 -4.18575592 +1 0.59879110 +1
H 3.21035855 +1 -3.36814787 +1 1.88195731 +1
O -1.91180446 +1 -1.49101037 +1 1.40876432 +1
O -2.52615871 +1 -0.19916983 +1 -2.02796110 +1
O -1.88323035 +1 -8.36574466 +1 -2.60783167 +1
O -1.89900197 +1 1.40523346 +1 1.58070938 +1
K -2.54641972 +1 -4.21630705 +1 0.25711492 +1
K -1.47127461 +1 2.35077985 +1 -3.31744366 +1
K -1.83030209 +1 -2.73359449 +1 -3.53527454 +1
K -7.24190499 +1 -2.61060973 +1 3.56977644 +1
K -6.22310455 +1 3.84275334 +1 0.05102191 +1
K -8.82274648 +1 -0.33375271 +1 0.42160644 +1
O -6.34489232 +1 -0.09292318 +1 2.19224872 +1
O -6.93889247 +1 1.24972330 +1 -1.23529191 +1
O -4.70916683 +1 2.29786672 +1 1.93379395 +1
O 0.62688379 +1 -9.19731973 +1 -3.95755205 +1
O -4.64140808 +1 -2.43985242 +1 1.79326875 +1
C -4.28971176 +1 -1.28595421 +1 1.78080291 +1
C -5.14653001 +1 -0.05831437 +1 1.95453989 +1
C -4.28070389 +1 1.11741825 +1 1.84625365 +1
O -3.50290027 +1 3.80554714 +1 3.78285782 +1
H -3.86067910 +1 3.26769588 +1 3.02786728 +1
H -2.63170546 +1 3.43218309 +1 3.90788426 +1
C -2.92575048 +1 0.69864951 +1 1.66562126 +1
C -2.87947386 +1 -0.77937619 +1 1.59587563 +1
O -1.95174404 +1 3.36547799 +1 -0.23423921 +1
H -2.06206843 +1 2.71919680 +1 0.51087428 +1
H -2.83689298 +1 3.66165661 +1 -0.41945688 +1
O 2.26303111 +1 -6.82370264 +1 -4.29453130 +1
O -6.99947902 +1 -1.65040825 +1 -1.45977526 +1
O -1.85801318 +1 -5.46757589 +1 -2.44586100 +1
O -4.19296539 +1 -2.56632383 +1 -1.76566903 +1
O 0.75793216 +1 -4.51097424 +1 -3.34524085 +1
C 0.37760273 +1 -5.65629120 +1 -3.33706751 +1
C -0.94338179 +1 -6.17694245 +1 -2.83827374 +1
C -0.93108986 +1 -7.63431154 +1 -2.97963420 +1
O 0.06918458 +1 -0.77231745 +1 -4.53848543 +1
H 0.55402006 +1 -0.23047029 +1 -3.86319617 +1
H 0.71786714 +1 -0.88289635 +1 -5.22852087 +1
C 0.28261328 +1 -8.04635685 +1 -3.61449562 +1
C 1.13964262 +1 -6.86036532 +1 -3.83149847 +1
O 3.39394732 +1 -1.80327027 +1 -2.18433508 +1
H 3.31820008 +1 -1.08671185 +1 -2.86439735 +1
H 2.66481858 +1 -1.62551081 +1 -1.59052155 +1
O -4.21674238 +1 2.16462578 +1 -1.79408619 +1
C -4.58837314 +1 1.01894759 +1 -1.72129421 +1
C -3.72798913 +1 -0.21599739 +1 -1.84623318 +1
C -4.61808569 +1 -1.39261851 +1 -1.72629265 +1
O -5.38206627 +1 -4.14967361 +1 -3.56181365 +1
H -5.08636925 +1 -3.57960491 +1 -2.80735139 +1
H -6.27780267 +1 -3.86138784 +1 -3.72589439 +1
C -5.96430805 +1 -0.94065220 +1 -1.56022407 +1
C -5.98960084 +1 0.52168642 +1 -1.48659753 +1
O -6.90615758 +1 -3.54356463 +1 0.42366619 +1
H -6.87873627 +1 -2.90967921 +1 -0.34402104 +1
H -5.98607108 +1 -3.78438900 +1 0.52232661 +1
Tv 1.89035809 +1 -0.59239048 +1 6.88226812 +1
Tv 2.95625176 +1 9.27640070 +1 -0.11601588 +1
Tv 12.71116533 +1 -4.10556348 +1 -3.81331267 +1