SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:21:29 2021
No. of days remaining = 363
Empirical Formula: H16 O32 K8 P8 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
KPO3 2(H2O)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2779.77446 KCAL/MOL = -11630.57636 KJ/MOL
H.o.F. per unit cell = -347.47181 KCAL, for 8 unit cells, unit cell = H2 O4 K1 P1
TOTAL ENERGY = -11174.67598 EV
ELECTRONIC ENERGY = -22552071.95891 EV
CORE-CORE REPULSION = 22540897.28292 EV
VOLUME OF UNIT CELL = 857.353 CUBIC ANGSTROMS
DENSITY = 2.109 GRAMS/CC
A = 11.441 ANGSTROMS
B = 8.684 ANGSTROMS
C = 8.629 ANGSTROMS
ALPHA = 89.983 DEGREES
BETA = 90.019 DEGREES
GAMMA = 90.036 DEGREES
GRADIENT NORM = 4.92328 = 0.61541 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.913691 EV
HOMO LUMO ENERGIES (EV) = -8.914 -0.804
MOLECULAR WEIGHT = 1088.6837
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.03 GPa
Tv( 66) Pressure: -0.08 GPa
Tv( 67) Pressure: 0.21 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 7 MINUTES AND 18.315 SECONDS
COMPUTATION TIME = 7 MINUTES AND 15.691 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
KPO3 2(H2O)
K 0.38905463 +1 -0.20718822 +1 0.04457533 +1
P -2.96922001 +1 -1.17568986 +1 1.11122429 +1
O -3.21816486 +1 0.20640971 +1 0.60689169 +1
O -1.78513546 +1 -1.90754285 +1 0.58922783 +1
O -4.34958186 +1 -1.84321766 +1 0.61729593 +1
P -3.54036967 +1 -1.08939426 +1 4.12910911 +1
O -2.41238247 +1 -1.64750711 +1 4.93418188 +1
O -3.98808999 +1 0.29356465 +1 4.44239907 +1
O -2.82723677 +1 -1.20220263 +1 2.69002787 +1
P -5.38645805 +1 -3.03221193 +1 0.75147329 +1
O -4.89050782 +1 -4.28212547 +1 0.10036214 +1
O -6.67799186 +1 -2.47294676 +1 0.27125765 +1
O -5.47965330 +1 -3.61602121 +1 2.24848791 +1
P -5.61275551 +1 -3.32916453 +1 3.80246606 +1
O -6.99690772 +1 -2.90025429 +1 4.15835302 +1
O -5.05721969 +1 -4.52696034 +1 4.48509316 +1
O -4.84315166 +1 -1.98272945 +1 4.23937751 +1
O 0.29161229 +1 -0.79335873 +1 3.18969325 +1
H -0.50797903 +1 -0.94443546 +1 3.70417683 +1
H 0.84772427 +1 -1.56278226 +1 3.40706256 +1
K 0.54886541 +1 4.16723862 +1 0.39048244 +1
O 2.92967753 +1 1.35307940 +1 0.53449397 +1
H 3.21343529 +1 2.08375786 +1 -0.02421177 +1
H 3.64492777 +1 0.70099766 +1 0.43133684 +1
O -2.09774938 +1 2.60163212 +1 0.03261645 +1
H -2.20652464 +1 1.91770754 +1 -0.63701584 +1
H -2.86056242 +1 3.19080479 +1 -0.13088185 +1
K -2.79613968 +1 -3.22404773 +1 -1.72365702 +1
O -5.31128228 +1 -0.47098653 +1 -2.17551954 +1
H -4.67749940 +1 -0.38804843 +1 -1.45496879 +1
H -5.81300157 +1 0.36660927 +1 -2.12163676 +1
K -2.24744220 +1 1.86531871 +1 2.88285223 +1
K 1.20831486 +1 -3.14608951 +1 -2.81697781 +1
K -0.21486310 +1 -4.06692976 +1 1.44912290 +1
K -7.99860115 +1 -0.01360408 +1 0.40549827 +1
K -6.24901675 +1 1.86636685 +1 3.99033429 +1
O -1.03001075 +1 6.33654824 +1 -0.43188836 +1
O -4.26379793 +1 3.74794098 +1 3.37058469 +1
O -3.23816767 +1 8.57348278 +1 3.39415351 +1
O -5.92533844 +1 5.84552495 +1 -0.79341992 +1
P -2.20286979 +1 7.10677334 +1 0.05899677 +1
O -2.39820423 +1 8.48814471 +1 -0.46860899 +1
O -3.59914004 +1 6.47526301 +1 -0.43503423 +1
P -2.78754701 +1 7.19186482 +1 3.07495891 +1
O -1.67459119 +1 6.61113595 +1 3.88251221 +1
O -2.07222638 +1 7.10622184 +1 1.63877265 +1
P -4.63318783 +1 5.27786307 +1 -0.32230407 +1
O -4.12664425 +1 4.04242997 +1 -0.98886725 +1
O -4.73774559 +1 4.68455012 +1 1.16715756 +1
P -4.85123035 +1 4.95127481 +1 2.72497126 +1
O -6.23940547 +1 5.33866656 +1 3.10910624 +1
O -4.10138362 +1 6.30687243 +1 3.16448658 +1
O -3.74128102 +1 2.74325655 +1 -3.31104210 +1
H -4.54602714 +1 2.61871171 +1 -2.79703612 +1
H -3.21076266 +1 1.95667895 +1 -3.07321820 +1
O -5.53381185 +1 1.50653714 +1 1.01889589 +1
H -5.27783361 +1 2.24318563 +1 0.45376509 +1
H -4.79888104 +1 0.87374328 +1 0.89324907 +1
O -2.81507714 +1 -5.66203932 +1 1.10451018 +1
H -2.87855106 +1 -6.34020433 +1 0.42405702 +1
H -3.60130250 +1 -5.10751015 +1 0.93184817 +1
O -1.17633894 +1 -3.92508093 +1 4.22331588 +1
H -0.55374349 +1 -3.86299865 +1 4.95480310 +1
H -1.66424916 +1 -3.07944777 +1 4.28072902 +1
Tv 7.61305599 +1 -8.51209618 +1 0.69452485 +1
Tv 4.87947458 +1 4.80696258 +1 5.33864418 +1
Tv 4.23609458 +1 3.23898000 +1 -6.78409448 +1