SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:26:15 2021
No. of days remaining = 364
Empirical Formula: H16 O32 P8 K8 = 64 atoms
MERS=(1,1,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2779.35293 KCAL/MOL = -11628.81267 KJ/MOL
H.o.F. per unit cell = -1389.67647 KCAL, for 2 unit cells, unit cell = H8 O16 P4 K4
TOTAL ENERGY = -11174.67309 EV
ELECTRONIC ENERGY = -22553820.81386 EV
CORE-CORE REPULSION = 22542646.14076 EV
VOLUME OF UNIT CELL = 855.136 CUBIC ANGSTROMS
DENSITY = 2.114 GRAMS/CC
A = 11.424 ANGSTROMS
B = 8.608 ANGSTROMS
C = 8.696 ANGSTROMS
ALPHA = 90.177 DEGREES
BETA = 89.841 DEGREES
GAMMA = 89.995 DEGREES
GRADIENT NORM = 5.50563 = 0.68820 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.900784 EV
HOMO LUMO ENERGIES (EV) = -8.901 -0.784
MOLECULAR WEIGHT = 1088.6837
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: -0.01 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 4 MINUTES AND 9.154 SECONDS
COMPUTATION TIME = 4 MINUTES AND 4.025 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
P 0.18809379 +1 -0.48647869 +1 -0.10240599 +1
O 0.08071363 +1 0.90939395 +1 -0.62041519 +1
O 1.33607239 +1 -1.31663756 +1 -0.55045750 +1
O -1.23425042 +1 -1.00672146 +1 -0.65963208 +1
P -0.59095346 +1 -0.33561109 +1 2.86224198 +1
O 0.41890731 +1 -0.98261972 +1 3.75233039 +1
O -0.94169129 +1 1.08311993 +1 3.14137069 +1
O 0.22530715 +1 -0.51257300 +1 1.48305561 +1
P -2.32559159 +1 -2.15456610 +1 -0.64543986 +1
O -1.86238519 +1 -3.42947954 +1 -1.27172872 +1
O -3.54734741 +1 -1.52793168 +1 -1.21847405 +1
O -2.56599109 +1 -2.73313775 +1 0.84039726 +1
P -2.79013834 +1 -2.41298697 +1 2.37875346 +1
O -4.16496329 +1 -1.88718950 +1 2.62729301 +1
O -2.36339027 +1 -3.63425454 +1 3.11048849 +1
O -1.98430511 +1 -1.09013972 +1 2.82835286 +1
O -1.48632776 +1 -4.81591710 +1 -3.48422726 +1
H -2.32426971 +1 -4.90506004 +1 -3.01932450 +1
H -1.00705801 +1 -5.62818139 +1 -3.23628211 +1
K -5.62413888 +1 -2.79218916 +1 0.19666236 +1
O -3.46189054 +1 -5.75706703 +1 0.52092711 +1
H -3.09118172 +1 -5.05817040 +1 -0.02728021 +1
H -2.78784384 +1 -6.45841802 +1 0.48142986 +1
K -1.23921910 +1 -2.64538324 +1 5.52513840 +1
O -3.52066385 +1 0.34744923 +1 5.33567122 +1
H -3.61085236 +1 -0.34882607 +1 4.67691228 +1
H -4.23643509 +1 0.96915107 +1 5.09604971 +1
K 0.40796489 +1 -2.55774900 +1 -2.93079566 +1
O -1.83707963 +1 0.34999559 +1 -3.58088045 +1
H -1.24619091 +1 0.40529319 +1 -2.82232898 +1
H -2.29192686 +1 1.21585560 +1 -3.56612979 +1
K -3.80144363 +1 -1.99632045 +1 -3.97413184 +1
K -7.37405113 +1 3.34131282 +1 1.39571990 +1
K -4.25645440 +1 5.40023232 +1 -0.90822367 +1
K -4.72397012 +1 1.00123161 +1 -1.23943083 +1
K -3.08283774 +1 2.74555444 +1 2.47808580 +1
O -2.08920045 +1 2.27279636 +1 -7.25118311 +1
O -5.76476571 +1 -0.01743582 +1 -3.68726721 +1
O -4.40968034 +1 4.72940015 +1 -3.63089964 +1
O -6.95051754 +1 2.10955184 +1 -8.00171781 +1
P -3.22975008 +1 3.13641561 +1 -6.84991822 +1
O -3.27563257 +1 4.52416813 +1 -7.39580013 +1
O -4.65120263 +1 2.63301655 +1 -7.41892015 +1
P -4.03466630 +1 3.31351829 +1 -3.89160256 +1
O -3.03367515 +1 2.68196375 +1 -2.98135630 +1
O -3.21542697 +1 3.14206196 +1 -5.26374056 +1
P -5.73784576 +1 1.47612430 +1 -7.41569390 +1
O -5.24819130 +1 0.20383282 +1 -8.02279927 +1
O -6.00696032 +1 0.91263076 +1 -5.93341133 +1
P -6.21368751 +1 1.21228665 +1 -4.39050375 +1
O -7.59477257 +1 1.70761972 +1 -4.12137821 +1
O -5.40760387 +1 2.51790340 +1 -3.90016789 +1
O -4.93769861 +1 0.55451087 +1 1.80868905 +1
H -5.78396116 +1 0.49384763 +1 2.26405534 +1
H -4.47925661 +1 -0.25857855 +1 2.09871027 +1
O -2.20015461 +1 2.31970439 +1 -0.42544237 +1
H -1.83482347 +1 3.04269600 +1 -0.94448595 +1
H -1.49889565 +1 1.64035923 +1 -0.47601297 +1
O -6.93989358 +1 3.99337400 +1 -1.44368756 +1
H -7.01284040 +1 3.32069870 +1 -2.12929549 +1
H -7.66202447 +1 4.61138640 +1 -1.67482980 +1
O -5.39016009 +1 5.63920910 +1 1.79936081 +1
H -4.81290624 +1 5.64999144 +1 2.56995906 +1
H -5.79917345 +1 6.52684707 +1 1.82329343 +1
Tv 6.93145228 +1 -8.98307449 +1 1.33090665 +1
Tv 4.91756118 +1 2.83457819 +1 -6.47185248 +1
Tv 4.80625960 +1 4.51736474 +1 5.66625514 +1