SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:37:34 2021
No. of days remaining = 365
Empirical Formula: H32 O36 P8 = 76 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphoric acid hemihydrate ((H3PO4)2 H2O) (ICSD 2096)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2616.86959 KCAL/MOL = -10948.98236 KJ/MOL
H.o.F. per unit cell = -654.21740 KCAL, for 4 unit cells, unit cell = H8 O9 P2
TOTAL ENERGY = -12502.24603 EV
ELECTRONIC ENERGY = -39764782.27934 EV
CORE-CORE REPULSION = 39752280.03331 EV
VOLUME OF UNIT CELL = 666.700 CUBIC ANGSTROMS
DENSITY = 2.132 GRAMS/CC
A = 7.087 ANGSTROMS
B = 12.719 ANGSTROMS
C = 7.822 ANGSTROMS
ALPHA = 88.701 DEGREES
BETA = 108.955 DEGREES
GAMMA = 90.606 DEGREES
GRADIENT NORM = 9.28640 = 1.06522 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 8.851563 EV
HOMO LUMO ENERGIES (EV) = -8.852 0.365
MOLECULAR WEIGHT = 856.0213
Pressure required to constrain translation vectors
Tv( 77) Pressure: 0.23 GPa
Tv( 78) Pressure: 0.02 GPa
Tv( 79) Pressure: -0.01 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 13 MINUTES AND 27.762 SECONDS
COMPUTATION TIME = 13 MINUTES AND 17.489 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphoric acid hemihydrate ((H3PO4)2 H2O) (ICSD 2096)
P 0.13140788 +1 0.06138019 +1 0.10031828 +1
P 4.55964624 +1 4.54772668 +1 5.06303568 +1
P -0.54563711 +1 7.08970535 +1 4.92230489 +1
P -0.99553390 +1 -2.09871099 +1 -5.07132137 +1
O 0.09977011 +1 1.51188094 +1 -0.23137483 +1
O 4.15406501 +1 3.11242344 +1 5.11807266 +1
O -0.58481212 +1 5.63724109 +1 5.24845535 +1
O -0.59892696 +1 -0.66054552 +1 -5.08105770 +1
O -1.27793523 +1 -0.49217395 +1 0.54836233 +1
O 4.83121154 +1 5.05427994 +1 3.59686483 +1
O 0.85661231 +1 7.53299891 +1 4.35617617 +1
O -1.27127467 +1 -2.62564681 +1 -3.61069089 +1
O 0.60840197 +1 -0.88245834 +1 -1.05454227 +1
O 3.52264558 +1 5.57149683 +1 5.65279778 +1
O -0.82023865 +1 8.07473718 +1 6.11687507 +1
O 0.05386544 +1 -3.10072220 +1 -5.67093809 +1
O 1.00909563 +1 -0.33288518 +1 1.33994981 +1
O 5.89755961 +1 4.89020153 +1 5.80456374 +1
O -1.64481926 +1 7.50368318 +1 3.86789971 +1
O -2.32846071 +1 -2.41742879 +1 -5.83080290 +1
H -1.88648536 +1 -0.65074331 +1 -0.29929976 +1
H 3.91296347 +1 5.27125745 +1 3.12653014 +1
H 1.52057599 +1 7.62743868 +1 5.17671236 +1
H -0.36040020 +1 -2.90567419 +1 -3.15787203 +1
H 1.27725958 +1 -0.31090050 +1 -1.67596603 +1
H 2.97785234 +1 5.06951398 +1 6.42028160 +1
H -1.56069402 +1 7.61140395 +1 6.73378315 +1
H 0.58246380 +1 -2.58354391 +1 -6.44693109 +1
H -1.40746014 +1 7.02025090 +1 2.96353443 +1
H -2.92853198 +1 -1.54523490 +1 -5.85195223 +1
H 1.15808062 +1 0.51543232 +1 1.95128475 +1
H 6.50374733 +1 4.02326603 +1 5.82943356 +1
P 2.52645807 +1 -2.25732223 +1 -8.18318373 +1
P 0.93994788 +1 2.48861501 +1 3.95392142 +1
P -4.66830556 +1 0.56211565 +1 -5.19212889 +1
P 2.59795807 +1 -0.04780481 +1 -3.89779289 +1
O 1.44514824 +1 -1.60666603 +1 -7.40486857 +1
O 1.53032270 +1 1.92446225 +1 2.71598268 +1
O -3.59067384 +1 -0.04537696 +1 -6.00909050 +1
O 2.14709399 +1 0.62145251 +1 -2.65954971 +1
O 2.51368490 +1 -1.77206478 +1 -9.67461478 +1
O -0.53420516 +1 1.98623804 +1 4.13045738 +1
O -4.65341658 +1 -0.01027777 +1 -3.73134538 +1
O 4.11415208 +1 0.26203473 +1 -4.17559543 +1
O 2.25279664 +1 -3.79952669 +1 -8.08642401 +1
O 1.01089138 +1 4.04995700 +1 3.79222722 +1
O -4.40369198 +1 2.10844512 +1 -5.21863968 +1
O 2.37735865 +1 -1.59067461 +1 -3.71511600 +1
O 3.99206137 +1 -2.00428054 +1 -7.66422021 +1
O 1.66443130 +1 2.11785776 +1 5.30116292 +1
O -6.13822769 +1 0.32283995 +1 -5.70408045 +1
O 1.87608969 +1 0.37320046 +1 -5.23705253 +1
H 3.49864574 +1 -1.71504383 +1 -10.05982688 +1
H -0.78628094 +1 1.91546371 +1 5.15776925 +1
H -5.64045544 +1 -0.07591760 +1 -3.34762725 +1
H 4.30987279 +1 0.28214968 +1 -5.21274674 +1
H 2.71294083 +1 -4.36039393 +1 -8.85688259 +1
H 0.34931121 +1 4.58314348 +1 4.40826376 +1
H -4.82461004 +1 2.63617098 +1 -4.40537450 +1
H 2.98699082 +1 -2.16947353 +1 -4.35868647 +1
H 0.89707787 +1 -0.01240793 +1 -5.24352761 +1
H -6.25309609 +1 0.78802116 +1 -6.64273561 +1
H 2.64894453 +1 2.50227743 +1 5.28575829 +1
H 4.07012051 +1 -2.40437912 +1 -6.68798005 +1
O 0.96018639 +1 -3.49333313 +1 -2.40934348 +1
O -7.07333732 +1 -0.20586295 +1 -2.60075096 +1
O 2.54490597 +1 -2.89479777 +1 1.69399620 +1
O -2.86448992 +1 -1.01201637 +1 -1.54114829 +1
H -2.55307265 +1 -1.82411303 +1 -1.97404798 +1
H 2.14013852 +1 -2.14245001 +1 2.15912060 +1
H -7.32952882 +1 0.62184642 +1 -2.15381177 +1
H 1.40091322 +1 -4.15421674 +1 -2.96454091 +1
H -2.88358947 +1 -0.33914781 +1 -2.24349310 +1
H 1.83213737 +1 -3.56079560 +1 1.68832906 +1
H -7.06757339 +1 -0.87222607 +1 -1.88793974 +1
H 1.57730852 +1 -2.75936721 +1 -2.27919481 +1
Tv 3.90246199 +1 4.03831331 +1 -4.32304255 +1
Tv 9.56078553 +1 -0.51160748 +1 8.37338339 +1
Tv -3.87836406 +1 4.61997409 +1 4.97995657 +1