SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:59:53 2021
No. of days remaining = 364
Empirical Formula: C4 H32 N20 O16 Ca2 = 74 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Aqua)-hexa-aqua-calcium 5,5'-azotetrazolate) dihydrate (MINBOA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1115.02064 KCAL/MOL = -4665.24637 KJ/MOL
H.o.F. per unit cell = -557.51032 KCAL, for 2 unit cells, unit cell = C2 H16 N10 O8 Ca1
TOTAL ENERGY = -9424.61512 EV
ELECTRONIC ENERGY = -28829809.77189 EV
CORE-CORE REPULSION = 28820385.15677 EV
VOLUME OF UNIT CELL = 652.950 CUBIC ANGSTROMS
DENSITY = 1.772 GRAMS/CC
A = 6.224 ANGSTROMS
B = 11.149 ANGSTROMS
C = 10.173 ANGSTROMS
ALPHA = 110.191 DEGREES
BETA = 99.715 DEGREES
GAMMA = 86.867 DEGREES
GRADIENT NORM = 6.97523 = 0.81085 PER ATOM
NO. OF FILLED LEVELS = 124
IONIZATION POTENTIAL = 9.875022 EV
HOMO LUMO ENERGIES (EV) = -9.875 -2.004
MOLECULAR WEIGHT = 696.5812
Pressure required to constrain translation vectors
Tv( 75) Pressure: -0.24 GPa
Tv( 76) Pressure: -0.07 GPa
Tv( 77) Pressure: -0.14 GPa
SCF CALCULATIONS = 157
WALL-CLOCK TIME = 27 MINUTES AND 24.551 SECONDS
COMPUTATION TIME = 26 MINUTES AND 50.900 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Aqua)-hexa-aqua-calcium 5,5'-azotetrazolate) dihydrate (MINBOA)
Ca 0.00888415 +1 -0.18093167 +1 0.04443448 +1
O -1.45497066 +1 -0.13771689 +1 -1.68692281 +1
H -2.37237891 +1 0.18311281 +1 -1.66640130 +1
H -1.20512928 +1 -0.20481860 +1 -2.61653526 +1
O 1.29539620 +1 1.05931352 +1 -1.48302128 +1
H 1.01240214 +1 1.27902671 +1 -2.38538457 +1
H 2.25938998 +1 1.00888286 +1 -1.52778636 +1
O 0.65902677 +1 -1.79444494 +1 -1.45292022 +1
H 0.13879743 +1 -2.04464771 +1 -2.23099810 +1
H 1.31698556 +1 -2.48471496 +1 -1.32226338 +1
O 1.73721940 +1 -1.23484334 +1 1.01707095 +1
H 2.46616114 +1 -1.63264117 +1 0.50008804 +1
H 2.20250023 +1 -0.89002550 +1 1.81848685 +1
O 4.11420231 +1 -0.47382110 +1 -6.73373575 +1
H 3.17391001 +1 -0.33632118 +1 -6.45326928 +1
H 4.33920171 +1 -1.33582302 +1 -6.28279847 +1
O -1.76290517 +1 -1.45188508 +1 0.71982857 +1
H -2.27184722 +1 -1.28815092 +1 1.53084250 +1
H -2.48492091 +1 -1.61439066 +1 0.05193676 +1
O -1.57890068 +1 1.47782927 +1 0.33990948 +1
H -2.52894101 +1 1.29569369 +1 0.44691799 +1
H -1.59534579 +1 2.21381109 +1 -0.35207544 +1
Ca 3.29055897 +1 -4.55910360 +1 -5.38427752 +1
O 4.76434019 +1 -4.59379317 +1 -3.66995062 +1
H 5.68111223 +1 -4.91621652 +1 -3.68801011 +1
H 4.51446701 +1 -4.52219698 +1 -2.74007349 +1
O 1.99803568 +1 -5.79017818 +1 -3.85577449 +1
H 2.28223717 +1 -6.00760539 +1 -2.95320602 +1
H 1.03470243 +1 -5.73463778 +1 -3.80995001 +1
O 2.63750435 +1 -2.93829521 +1 -3.89268743 +1
H 3.15882660 +1 -2.68174308 +1 -3.11741444 +1
H 1.98651592 +1 -2.24416403 +1 -4.03485563 +1
O 1.55721074 +1 -3.51673923 +1 -6.34400061 +1
H 0.82948430 +1 -3.11710543 +1 -5.82546930 +1
H 1.09132285 +1 -3.85738834 +1 -7.14586875 +1
O -0.81183503 +1 -4.26714131 +1 1.39268006 +1
H 0.12816727 +1 -4.40657892 +1 1.11141928 +1
H -1.03564006 +1 -3.40415035 +1 0.94373994 +1
O 5.05853401 +1 -3.28943520 +1 -6.06949918 +1
H 5.56847561 +1 -3.45471938 +1 -6.87941855 +1
H 5.78221486 +1 -3.13232897 +1 -5.40025878 +1
O 4.87211994 +1 -6.22980795 +1 -5.66538481 +1
H 5.82307928 +1 -6.04744823 +1 -5.76721360 +1
H 4.88685895 +1 -6.96716929 +1 -4.97579719 +1
N -4.36328286 +1 0.70502500 +1 1.35287836 +1
C -4.28084246 +1 0.50162562 +1 2.72532918 +1
N -3.08530748 +1 -0.00358960 +1 3.23122483 +1
N -3.22778645 +1 -0.05708042 +1 4.53849947 +1
N -4.43995518 +1 0.38271080 +1 4.88268702 +1
N -5.12244489 +1 0.72065797 +1 3.80791488 +1
N -5.44817509 +1 1.01682316 +1 0.80397285 +1
C -5.38791807 +1 1.13186646 +1 -0.59275847 +1
N -6.47810689 +1 1.55812413 +1 -1.34142056 +1
N -6.09799721 +1 1.53090064 +1 -2.60098288 +1
N -4.83433376 +1 1.09817034 +1 -2.68491900 +1
N -4.36037634 +1 0.84661122 +1 -1.48961314 +1
N -7.28330338 +1 -1.67706580 +1 1.56909603 +1
C -7.36467713 +1 -1.48283371 +1 0.19490701 +1
N -8.55950472 +1 -0.97811417 +1 -0.31299280 +1
N -8.41878345 +1 -0.93397543 +1 -1.62074044 +1
N -7.20810478 +1 -1.37973166 +1 -1.96347809 +1
N -6.52490744 +1 -1.71243737 +1 -0.88740031 +1
N -6.19976282 +1 -1.99232220 +1 2.11863131 +1
C -6.26173305 +1 -2.11488425 +1 3.51466502 +1
N -5.17416374 +1 -2.54577277 +1 4.26442528 +1
N -5.55691426 +1 -2.52330522 +1 5.52342130 +1
N -6.82101275 +1 -2.09167185 +1 5.60611216 +1
N -7.29139534 +1 -1.83529479 +1 4.41025213 +1
O -3.69799494 +1 -2.23646735 +1 -0.94946695 +1
H -3.30973807 +1 -2.38776184 +1 -1.82282413 +1
H -4.55289382 +1 -1.81024030 +1 -1.06208874 +1
O -3.56906285 +1 0.89198409 +1 -5.29115237 +1
H -3.95799946 +1 1.03078237 +1 -4.41649233 +1
H -2.71703345 +1 0.45911263 +1 -5.18724476 +1
Tv 2.26430921 +1 5.78903164 +1 -0.30601408 +1
Tv 10.56939474 +1 -3.43171488 +1 0.89634620 +1
Tv -4.36885087 +1 0.34854920 +1 9.18010969 +1