SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:28:23 2021
No. of days remaining = 364
Empirical Formula: C24 H16 N4 O4 Os2 I4 = 54 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Dicarbonyl-di-iodo-(2,2'-bipyridine)-osmium (NIKPIH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -148.09653 KCAL/MOL = -619.63586 KJ/MOL
H.o.F. per unit cell = -74.04826 KCAL, for 2 unit cells, unit cell = C12 H8 N2 O2 Os1 I2
TOTAL ENERGY = -6748.71449 EV
ELECTRONIC ENERGY = -16213392.23784 EV
CORE-CORE REPULSION = 16206643.52334 EV
VOLUME OF UNIT CELL = 817.890 CUBIC ANGSTROMS
DENSITY = 2.665 GRAMS/CC
A = 13.124 ANGSTROMS
B = 7.540 ANGSTROMS
C = 8.413 ANGSTROMS
ALPHA = 91.092 DEGREES
BETA = 100.681 DEGREES
GAMMA = 89.404 DEGREES
GRADIENT NORM = 4.99838 = 0.68019 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 8.645881 EV
HOMO LUMO ENERGIES (EV) = -8.646 -2.129
MOLECULAR WEIGHT = 1312.4328
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.15 GPa
Tv( 56) Pressure: 0.07 GPa
Tv( 57) Pressure: -0.18 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 3 MINUTES AND 38.117 SECONDS
COMPUTATION TIME = 3 MINUTES AND 33.652 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Dicarbonyl-di-iodo-(2,2'-bipyridine)-osmium (NIKPIH)
Os 0.08153895 +1 -0.05103523 +1 0.02631259 +1
I 3.04620446 +1 0.08334432 +1 0.23482605 +1
I -2.86314274 +1 0.20728705 +1 -0.18375467 +1
O -0.10836383 +1 -1.54428314 +1 2.56930457 +1
O 0.18607114 +1 -2.52186892 +1 -1.59379194 +1
N 0.11924328 +1 1.20979261 +1 -1.62334971 +1
N 0.10172905 +1 1.80389438 +1 0.94532254 +1
C -0.02821732 +1 -0.95238221 +1 1.56743721 +1
C 0.13911789 +1 -1.54387282 +1 -0.95978870 +1
C 0.10424350 +1 0.86774267 +1 -2.94583607 +1
H 0.11078112 +1 -0.20629969 +1 -3.19258845 +1
C 0.08417474 +1 1.81151757 +1 -3.97745936 +1
H 0.10582595 +1 1.47303379 +1 -5.01639911 +1
C 0.04550496 +1 3.16515234 +1 -3.67261157 +1
H 0.00312580 +1 3.91506473 +1 -4.46909919 +1
C 0.04483363 +1 3.54434138 +1 -2.33143770 +1
H -0.01632811 +1 4.60171457 +1 -2.05759447 +1
C 0.09784444 +1 2.56499057 +1 -1.34177146 +1
C 0.12384929 +1 2.89768326 +1 0.09673178 +1
C 0.18166232 +1 4.21077150 +1 0.55769565 +1
H 0.21374707 +1 5.04831392 +1 -0.14617107 +1
C 0.20373120 +1 4.45018893 +1 1.93010379 +1
H 0.26076491 +1 5.46725997 +1 2.31176447 +1
C 0.16809875 +1 3.36957564 +1 2.79975117 +1
H 0.15605807 +1 3.51756342 +1 3.88261092 +1
C 0.13100971 +1 2.07113732 +1 2.28378288 +1
H 0.12017733 +1 1.21292055 +1 2.97544740 +1
Os -7.76918390 +1 0.47350285 +1 0.69448514 +1
I -6.62710161 +1 -0.05558071 +1 -2.00167020 +1
I -8.96841752 +1 1.35709784 +1 3.25335165 +1
O -9.79583360 +1 -1.65032028 +1 0.34607966 +1
O -5.87486084 +1 -1.37206381 +1 2.01449650 +1
N -6.53395674 +1 2.13129618 +1 0.90999085 +1
N -8.88428155 +1 1.92877979 +1 -0.26686789 +1
C -8.99989772 +1 -0.80731661 +1 0.47525356 +1
C -6.62001923 +1 -0.63695584 +1 1.49955767 +1
C -5.33094488 +1 2.20977664 +1 1.55246821 +1
H -4.91976255 +1 1.27828542 +1 1.97420187 +1
C -4.61444490 +1 3.40358829 +1 1.68842852 +1
H -3.65059277 +1 3.39682816 +1 2.20385046 +1
C -5.12910540 +1 4.58066340 +1 1.16299304 +1
H -4.58924402 +1 5.52767501 +1 1.27124788 +1
C -6.35828674 +1 4.53141654 +1 0.50835074 +1
H -6.80638157 +1 5.44440690 +1 0.10773384 +1
C -7.02757949 +1 3.31552600 +1 0.39151568 +1
C -8.33174310 +1 3.19835586 +1 -0.29106425 +1
C -8.94591517 +1 4.27910385 +1 -0.91993431 +1
H -8.47983061 +1 5.26979900 +1 -0.91808998 +1
C -10.16977227 +1 4.08889342 +1 -1.55846651 +1
H -10.66143829 +1 4.91630606 +1 -2.06648479 +1
C -10.74256522 +1 2.82525823 +1 -1.54660831 +1
H -11.71142837 +1 2.64204990 +1 -2.01692715 +1
C -10.07965142 +1 1.77347095 +1 -0.90740406 +1
H -10.53033682 +1 0.76750035 +1 -0.90742336 +1
Tv 8.85145893 +1 -9.09781717 +1 -3.33287487 +1
Tv 3.90373973 +1 1.37606001 +1 6.30229825 +1
Tv 3.28155754 +1 6.80078725 +1 -3.70941304 +1