SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:44:58 2021
No. of days remaining = 364
Empirical Formula: C16 H40 N20 O16 Co4 I8 = 104 atoms
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonium trans-di-iodo-bis(glyoximato-N,N')-cobalt(iii) (KIDRIY)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -555.98248 KCAL/MOL = -2326.23071 KJ/MOL
H.o.F. per unit cell = -138.99562 KCAL, for 4 unit cells, unit cell = C4 H10 N5 O4 Co1 I2
TOTAL ENERGY = -14347.75378 EV
ELECTRONIC ENERGY = -43067698.18327 EV
CORE-CORE REPULSION = 43053350.42949 EV
VOLUME OF UNIT CELL = 1234.166 CUBIC ANGSTROMS
DENSITY = 2.717 GRAMS/CC
A = 11.907 ANGSTROMS
B = 11.372 ANGSTROMS
C = 9.116 ANGSTROMS
ALPHA = 89.948 DEGREES
BETA = 90.647 DEGREES
GAMMA = 90.286 DEGREES
GRADIENT NORM = 7.68756 = 0.75383 PER ATOM
(SZ) = 0.000000
(S**2) = 5.030315
NO. OF ALPHA ELECTRONS = 196
NO. OF BETA ELECTRONS = 196
IONIZATION POTENTIAL = 7.346438 EV
ALPHA SOMO LUMO (EV) = -7.932 -3.241
BETA SOMO LUMO (EV) = -7.346 -2.483
MOLECULAR WEIGHT = 2019.5852
Pressure required to constrain translation vectors
Tv( 105) Pressure: -0.04 GPa
Tv( 106) Pressure: 0.04 GPa
Tv( 107) Pressure: 0.00 GPa
SCF CALCULATIONS = 92
WALL-CLOCK TIME = 40 MINUTES AND 48.205 SECONDS
COMPUTATION TIME = 40 MINUTES AND 25.174 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonium trans-di-iodo-bis(glyoximato-N,N')-cobalt(iii) (KIDRIY)
Co -0.05290452 +1 0.10236684 +1 0.05635175 +1
N 1.88483790 +1 0.07624275 +1 0.05009640 +1
N -0.40680499 +1 2.04745779 +1 0.09967213 +1
O 0.58060796 +1 2.99328308 +1 -0.02329953 +1
O 2.52064934 +1 1.16391270 +1 0.18307022 +1
C -1.66257976 +1 2.44440524 +1 0.16737692 +1
C 2.48390084 +1 -1.11121414 +1 -0.04550972 +1
H -2.00668014 +1 3.49211733 +1 0.17957721 +1
H 3.56321673 +1 -1.26041625 +1 -0.06992326 +1
H 1.45870078 +1 2.41782299 +1 0.07872571 +1
I 0.04535192 +1 0.02795221 +1 2.67334807 +1
N -1.99267692 +1 0.12972127 +1 0.05675155 +1
N 0.29677274 +1 -1.84057561 +1 0.01374326 +1
C -2.59342017 +1 1.31415276 +1 0.16104132 +1
C 1.55357348 +1 -2.23909403 +1 -0.04726840 +1
O -2.63069365 +1 -0.95680660 +1 -0.09200132 +1
O -0.68894976 +1 -2.78733250 +1 0.13494220 +1
H -3.67370209 +1 1.46356630 +1 0.18724882 +1
H 1.89678991 +1 -3.28720353 +1 -0.05453794 +1
H -1.56470310 +1 -2.22169744 +1 0.02405278 +1
I -0.12283159 +1 0.19940901 +1 -2.56059354 +1
I -5.11468139 +1 4.26710763 +1 0.73246545 +1
Co -3.70246284 +1 2.84494420 +1 -5.59078350 +1
N -1.76829180 +1 2.81042680 +1 -5.59941064 +1
N -4.04685797 +1 4.81712278 +1 -5.63883714 +1
O -3.05880658 +1 5.76896699 +1 -5.70766628 +1
O -1.13445190 +1 3.89908231 +1 -5.46273075 +1
C -5.29093604 +1 5.19657719 +1 -5.43275342 +1
C -1.17411032 +1 1.62510673 +1 -5.72075118 +1
H -5.63882554 +1 6.22527261 +1 -5.28978860 +1
H -0.10299478 +1 1.46365300 +1 -5.77574102 +1
H -2.19038067 +1 5.20155061 +1 -5.60085399 +1
I -3.63738701 +1 2.81806200 +1 -3.00621407 +1
N -5.63548484 +1 2.87987855 +1 -5.57578750 +1
N -3.35074591 +1 0.87270302 +1 -5.54204651 +1
C -6.22451532 +1 4.06566769 +1 -5.44163050 +1
C -2.10487609 +1 0.49150354 +1 -5.72823398 +1
O -6.27277649 +1 1.79183746 +1 -5.70992011 +1
O -4.34690195 +1 -0.07150861 +1 -5.47692893 +1
H -7.29386598 +1 4.23100391 +1 -5.37820426 +1
H -1.75277865 +1 -0.53805765 +1 -5.85052114 +1
H -5.21296330 +1 0.50961535 +1 -5.61754330 +1
I -3.90970778 +1 -4.56449896 +1 -1.80044557 +1
Co -2.98114439 +1 -5.21725288 +1 -4.07468457 +1
N -2.61595166 +1 -6.96795684 +1 -3.49163008 +1
N -4.79499316 +1 -5.45064019 +1 -4.71072055 +1
O -5.51142853 +1 -6.57251647 +1 -4.57250811 +1
O -3.41789592 +1 -7.93639694 +1 -3.60587415 +1
C -5.41170194 +1 -4.37424615 +1 -5.32339207 +1
C -1.35553895 +1 -7.17996917 +1 -2.81128699 +1
H -6.42487995 +1 -4.44411416 +1 -5.74974597 +1
H -1.13806763 +1 -8.14315169 +1 -2.34390593 +1
H -4.80674961 +1 -7.28483497 +1 -4.21484607 +1
I -3.40989346 +1 -4.43172826 +1 2.54102173 +1
N -3.34603289 +1 -3.46132082 +1 -4.65714416 +1
N -1.16626310 +1 -4.98163586 +1 -3.44349444 +1
C -4.60865193 +1 -3.24905025 +1 -5.33279858 +1
C -0.55062633 +1 -6.05578350 +1 -2.82715240 +1
O -2.54290678 +1 -2.49421869 +1 -4.54370894 +1
O -0.44216468 +1 -3.86260286 +1 -3.58048326 +1
H -4.83394127 +1 -2.28324939 +1 -5.78710602 +1
H 0.46051639 +1 -5.98571979 +1 -2.39544205 +1
H -1.12992326 +1 -3.14844412 +1 -3.93444875 +1
I -8.93835967 +1 -0.44694557 +1 1.50999466 +1
Co -8.11186319 +1 -1.17133593 +1 -0.80887766 +1
N -7.73327377 +1 -2.96617874 +1 -0.18211659 +1
N -9.97721807 +1 -1.29891620 +1 -1.30886326 +1
O -10.59479854 +1 -2.53329415 +1 -1.50269990 +1
O -8.55522745 +1 -3.91386580 +1 -0.40921385 +1
C -10.43493084 +1 -0.27858897 +1 -2.09080620 +1
C -6.54634035 +1 -3.17348713 +1 0.38679676 +1
H -11.38529590 +1 -0.32660279 +1 -2.60525908 +1
H -6.20245626 +1 -4.11242201 +1 0.79854593 +1
H -9.89034981 +1 -3.20230455 +1 -1.18825636 +1
I -7.23633054 +1 -1.88012597 +1 -3.12066170 +1
N -8.41460768 +1 0.62277908 +1 -1.44181372 +1
N -6.27262351 +1 -0.97294026 +1 -0.22145488 +1
C -9.59496882 +1 0.86539374 +1 -2.06439277 +1
C -5.68131365 +1 -1.98866137 +1 0.36811480 +1
O -7.53748050 +1 1.58863991 +1 -1.21935310 +1
O -5.59688253 +1 0.17093549 +1 -0.45727368 +1
H -9.87683839 +1 1.82399508 +1 -2.47307145 +1
H -4.66114255 +1 -2.00329222 +1 0.75261669 +1
H -6.42840428 +1 0.90609538 +1 -0.79111592 +1
N 3.89857347 +1 0.96105463 +1 2.65156138 +1
H 3.94839969 +1 0.36416862 +1 3.47514216 +1
H 3.81963019 +1 1.92199835 +1 2.97234168 +1
H 4.74700697 +1 0.84438460 +1 2.06957390 +1
H 3.10757086 +1 0.71969245 +1 2.05097434 +1
N -0.08747607 +1 3.84096405 +1 -2.82766320 +1
H 0.01944739 +1 3.19378712 +1 -2.04607462 +1
H -0.31651547 +1 4.76234010 +1 -2.40845030 +1
H 0.76201247 +1 3.87767951 +1 -3.37822057 +1
H -0.83821867 +1 3.54784673 +1 -3.45594037 +1
N 0.09819342 +1 -3.61413788 +1 2.96799373 +1
H -0.05301220 +1 -2.97627297 +1 2.18842002 +1
H 0.34844438 +1 -4.53888723 +1 2.53819829 +1
H -0.73450671 +1 -3.67786668 +1 3.54036160 +1
H 0.85282161 +1 -3.29412496 +1 3.57566689 +1
N -3.96036851 +1 -0.68022063 +1 -2.56926466 +1
H -3.98364480 +1 -0.09716939 +1 -3.40605011 +1
H -3.90938198 +1 -1.64847090 +1 -2.87271812 +1
H -4.79999984 +1 -0.51055111 +1 -1.98891192 +1
H -3.15596586 +1 -0.45930249 +1 -1.97619639 +1
Tv 7.34162305 +1 9.35773381 +1 -0.55299716 +1
Tv 8.77864686 +1 -6.81745225 +1 2.40321016 +1
Tv -1.31750381 +1 1.42901451 +1 8.90589266 +1