SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:23:20 2021
No. of days remaining = 364
Empirical Formula: H16 O32 P8 Ca4 = 60 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium bis(dihydrogenphospate) (CaH4P2O8)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2902.69137 KCAL/MOL = -12144.86070 KJ/MOL
H.o.F. per unit cell = -725.67284 KCAL, for 4 unit cells, unit cell = H4 O8 P2 Ca1
TOTAL ENERGY = -11215.99114 EV
ELECTRONIC ENERGY = -44132125.38718 EV
CORE-CORE REPULSION = 44120909.39604 EV
VOLUME OF UNIT CELL = 275.209 CUBIC ANGSTROMS
DENSITY = 2.824 GRAMS/CC
A = 5.216 ANGSTROMS
B = 8.493 ANGSTROMS
C = 6.876 ANGSTROMS
ALPHA = 104.639 DEGREES
BETA = 84.387 DEGREES
GAMMA = 72.038 DEGREES
VOLUME OF CLUSTER = 550.41795 ANGSTROMS**3 = 331.469 CM**3/MOLE
GRADIENT NORM = 6.78101 = 0.87542 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.237064 EV
HOMO LUMO ENERGIES (EV) = -7.237 -1.415
MOLECULAR WEIGHT = 936.2173
Pressure required to constrain translation vectors
Tv( 61) Pressure: -0.45 GPa
Tv( 62) Pressure: 0.01 GPa
Tv( 63) Pressure: 0.00 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 8 MINUTES AND 6.299 SECONDS
COMPUTATION TIME = 8 MINUTES AND 2.539 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium bis(dihydrogenphospate) (CaH4P2O8)
P 0.02699136 +1 -0.03965627 +1 -0.08110456 +1
Ca 1.96624076 +1 -2.98678773 +1 0.02055280 +1
P 4.86844158 +1 -2.66830908 +1 1.42817384 +1
P -0.73794749 +1 -3.61313183 +1 -1.87356694 +1
P 1.44070491 +1 -2.12059317 +1 3.33040379 +1
O 1.36505903 +1 -0.75940449 +1 -0.10783773 +1
O 3.55320848 +1 -1.91236564 +1 1.44372851 +1
O -1.17298546 +1 -0.71252806 +1 0.53525296 +1
O 1.77361165 +1 -5.03693275 +1 0.85516604 +1
O -0.32341186 +1 0.61527086 +1 -1.46532589 +1
O 5.20883540 +1 -3.34807496 +1 2.80322381 +1
O 0.45808074 +1 1.20911541 +1 0.85386694 +1
O 4.39180284 +1 -3.90431686 +1 0.49367307 +1
H -1.34388401 +1 0.35261252 +1 -1.71446263 +1
H 6.20324484 +1 -3.04890068 +1 3.09137800 +1
H 0.38072759 +1 2.08736930 +1 0.32158090 +1
H 4.41737351 +1 -4.78150261 +1 1.03530330 +1
O -0.28529436 +1 -2.87459357 +1 -0.64367182 +1
O 0.94665798 +1 -2.77751612 +1 2.04483403 +1
O 0.57071348 +1 -3.86368851 +1 -2.76646853 +1
O 0.06222756 +1 -1.83619388 +1 4.15081102 +1
O 2.91908794 +1 -2.03570679 +1 -1.77738820 +1
O 2.02232285 +1 -0.69426321 +1 3.13310462 +1
O -1.73428956 +1 -2.86413045 +1 -2.83787202 +1
O 2.38580545 +1 -2.89374574 +1 4.20237975 +1
H 0.91483718 +1 -2.93238398 +1 -3.09886505 +1
H -0.27225431 +1 -2.75430139 +1 4.49408633 +1
H 3.81257175 +1 -2.78521773 +1 -2.11049944 +1
H 3.00953300 +1 -4.36943871 +1 3.91200613 +1
Ca 2.92747891 +1 0.29313533 +1 1.33989117 +1
P 4.35510124 +1 2.96976439 +1 -0.12708775 +1
Ca 6.17793227 +1 0.00408318 +1 -0.08102881 +1
P 9.11687789 +1 0.30587125 +1 1.29366472 +1
P 3.46913610 +1 -0.58652067 +1 -1.96858013 +1
P 5.65178524 +1 0.87344394 +1 3.24689012 +1
O 5.67969258 +1 2.21974132 +1 -0.13262061 +1
O 7.77297049 +1 1.02291615 +1 1.29949070 +1
O 3.14996677 +1 2.35377085 +1 0.51838896 +1
O 6.08062986 +1 -2.01440112 +1 0.81539834 +1
O 4.04585694 +1 3.56094805 +1 -1.55648348 +1
O 9.43093363 +1 -0.28596136 +1 2.72157352 +1
O 4.82828102 +1 4.25150829 +1 0.72980463 +1
O 8.70699888 +1 -0.98278932 +1 0.41960258 +1
H 3.09167709 +1 3.25648645 +1 -1.85192555 +1
H 10.39172290 +1 0.01557169 +1 3.01000401 +1
H 4.84468446 +1 5.08687213 +1 0.11961705 +1
H 8.76606581 +1 -1.83231318 +1 1.00380848 +1
O 3.96977136 +1 0.05227144 +1 -0.68047123 +1
O 5.20785623 +1 0.16279647 +1 2.00677537 +1
O 4.82884424 +1 -0.85172396 +1 -2.81764146 +1
O 4.34577797 +1 1.14063056 +1 4.13216477 +1
O 7.18764868 +1 0.98835730 +1 -1.89439121 +1
O 6.28635544 +1 2.27970966 +1 3.08771986 +1
O 2.48485643 +1 0.16550960 +1 -2.81053029 +1
O 6.66910924 +1 0.15658871 +1 4.20356717 +1
H 5.17680545 +1 0.07126048 +1 -3.13285775 +1
H 3.97439163 +1 0.21088543 +1 4.44572300 +1
H 8.16688089 +1 0.14929488 +1 -2.19831995 +1
H 6.99540537 +1 -0.80338410 +1 3.83426298 +1
Ca 7.28600822 +1 3.26589694 +1 1.24333897 +1
Tv 8.53539089 +1 5.99486860 +1 -0.19528410 +1
Tv 5.06722110 +1 -2.44977722 +1 6.36030643 +1
Tv 2.72749822 +1 -2.89571319 +1 -5.60878333 +1