SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:33:27 2021
No. of days remaining = 364
Empirical Formula: O38 P12 Ca8 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium phosphate (Ca4P6O19)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4027.96585 KCAL/MOL = -16853.00911 KJ/MOL
H.o.F. per unit cell = -2013.98292 KCAL, for 2 unit cells, unit cell = O19 P6 Ca4
TOTAL ENERGY = -13603.14103 EV
ELECTRONIC ENERGY = -43266772.36562 EV
CORE-CORE REPULSION = 43253169.22458 EV
VOLUME OF UNIT CELL = 675.250 CUBIC ANGSTROMS
DENSITY = 3.198 GRAMS/CC
A = 6.616 ANGSTROMS
B = 11.991 ANGSTROMS
C = 9.010 ANGSTROMS
ALPHA = 71.615 DEGREES
BETA = 91.660 DEGREES
GAMMA = 95.438 DEGREES
GRADIENT NORM = 3.65519 = 0.47995 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 6.028241 EV
HOMO LUMO ENERGIES (EV) = -6.028 -1.785
MOLECULAR WEIGHT = 1300.3023
Pressure required to constrain translation vectors
Tv( 59) Pressure: -0.04 GPa
Tv( 60) Pressure: 0.04 GPa
Tv( 61) Pressure: 0.01 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 5 MINUTES AND 51.369 SECONDS
COMPUTATION TIME = 5 MINUTES AND 48.808 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium phosphate (Ca4P6O19)
P 0.04274076 +1 0.02572564 +1 -0.18524366 +1
Ca -2.89307996 +1 -0.84261067 +1 -1.38518870 +1
Ca -1.25071112 +1 5.58763242 +1 -1.28430147 +1
Ca -0.69175727 +1 1.17118956 +1 2.88713101 +1
Ca 6.02041891 +1 -1.57025808 +1 -0.17598265 +1
Ca 2.06522049 +1 -1.05352564 +1 2.31614072 +1
Ca 3.29805912 +1 0.78010011 +1 -0.73024431 +1
Ca -3.79309525 +1 3.14727820 +1 -3.46595073 +1
P 5.17797455 +1 0.01285037 +1 2.66587592 +1
P 1.45753615 +1 0.18844987 +1 5.28145997 +1
P -5.07217930 +1 4.62138038 +1 -0.63839847 +1
P 4.57449246 +1 -0.69771739 +1 -3.55657899 +1
P 6.71377367 +1 1.47461880 +1 -0.77747065 +1
P 4.18677306 +1 3.94667896 +1 -0.00025046 +1
P -3.62712784 +1 0.98051851 +1 1.40878516 +1
P -1.12743961 +1 -2.27015537 +1 3.11554865 +1
P 1.46307705 +1 1.60094332 +1 -3.51761934 +1
P -1.95611966 +1 2.33088324 +1 -0.68163875 +1
P -3.34551189 +1 -4.13993541 +1 -1.09659664 +1
O -3.03687956 +1 6.44153190 +1 -2.18513755 +1
O 1.09089182 +1 0.31732566 +1 3.79500159 +1
O -5.15288396 +1 -1.36961104 +1 -1.80899446 +1
O 1.83746694 +1 -2.75616403 +1 0.53316401 +1
O 4.27397058 +1 -1.18338409 +1 2.31839055 +1
O 3.80985920 +1 -1.44475851 +1 -0.16398691 +1
O 2.37323046 +1 -1.13002947 +1 4.92205358 +1
O 5.71288431 +1 -1.49802037 +1 -2.77643561 +1
O -4.22602526 +1 3.66820014 +1 -1.40330032 +1
O 3.72913237 +1 0.25569537 +1 -2.79114102 +1
O -2.95998208 +1 2.89545229 +1 -5.58952233 +1
O 2.46352756 +1 1.02650579 +1 1.39544079 +1
O 7.10552304 +1 2.65775394 +1 -1.71435575 +1
O 5.24390787 +1 -0.06543878 +1 -4.86702440 +1
O 5.56709160 +1 0.54549737 +1 -1.12657702 +1
O 2.52232384 +1 -3.16880811 +1 3.27239539 +1
O -4.56383372 +1 0.75228289 +1 -2.90818460 +1
O 4.08104385 +1 3.16030422 +1 -1.27834863 +1
O -5.02161693 +1 1.62761512 +1 1.86091555 +1
O 3.07737928 +1 5.12681923 +1 -0.25417085 +1
O -2.94646300 +1 1.03155528 +1 2.76741053 +1
O -1.80565843 +1 -2.31898371 +1 1.75592447 +1
O -3.79057050 +1 -0.30516489 +1 0.66527982 +1
O -0.96168606 +1 -0.98457624 +1 3.85901031 +1
O -2.90404601 +1 2.17863620 +1 0.62839203 +1
O 2.41130471 +1 1.75078341 +1 -4.82796055 +1
O -0.81313694 +1 3.22443126 +1 2.04997937 +1
O -1.13239469 +1 3.53605064 +1 -0.44372080 +1
O 2.26145603 +1 2.05053795 +1 -2.32896039 +1
O -2.75253075 +1 1.88282069 +1 -1.87207473 +1
O 0.78679029 +1 3.00885668 +1 -3.96483159 +1
O -1.28032629 +1 0.92206620 +1 -0.23921045 +1
O -1.64941761 +1 3.61693448 +1 -3.02869846 +1
O 1.15714784 +1 0.31544082 +1 -1.17416507 +1
O -2.25816045 +1 6.83236483 +1 0.29142153 +1
O 0.31305385 +1 -0.07029466 +1 1.30849629 +1
O -2.70557472 +1 -2.85044218 +1 -0.48203693 +1
O -0.59567315 +1 -1.26343381 +1 -0.80047766 +1
Ca -0.41438251 +1 -3.27060869 +1 0.10474851 +1
Tv 1.45078732 +1 -2.82783360 +1 -5.80276697 +1
Tv 11.39680427 +1 1.49660505 +1 3.41566287 +1
Tv 2.80883466 +1 8.04652905 +1 -2.92148918 +1