SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:22:30 2021
No. of days remaining = 365
Empirical Formula: C20 H16 N4 Hg2 I4 = 46 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 38.30013 KCAL/MOL = 160.24776 KJ/MOL
H.o.F. per unit cell = 19.15007 KCAL, for 2 unit cells, unit cell = C10 H8 N2 Hg1 I2
TOTAL ENERGY = -4372.44364 EV
ELECTRONIC ENERGY = -10842540.64916 EV
CORE-CORE REPULSION = 10838168.20552 EV
VOLUME OF UNIT CELL = 690.879 CUBIC ANGSTROMS
DENSITY = 2.935 GRAMS/CC
A = 9.645 ANGSTROMS
B = 9.069 ANGSTROMS
C = 9.448 ANGSTROMS
ALPHA = 76.854 DEGREES
BETA = 63.663 DEGREES
GAMMA = 98.591 DEGREES
GRADIENT NORM = 11.32166 = 1.66929 PER ATOM
NO. OF FILLED LEVELS = 74
IONIZATION POTENTIAL = 9.387862 EV
HOMO LUMO ENERGIES (EV) = -9.388 -2.099
MOLECULAR WEIGHT = 1221.1712
Pressure required to constrain translation vectors
Tv( 47) Pressure: 0.07 GPa
Tv( 48) Pressure: 0.63 GPa
Tv( 49) Pressure: 0.31 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 2 MINUTES AND 44.242 SECONDS
COMPUTATION TIME = 2 MINUTES AND 42.940 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
Hg -0.03969109 +1 -0.07395697 +1 -0.02556321 +1
I -7.92609571 +1 -3.07733528 +1 1.37401006 +1
I -4.70660834 +1 -6.46378253 +1 0.43897268 +1
N -6.33427348 +1 0.01961550 +1 -0.23935729 +1
N -7.17150598 +1 1.23189444 +1 2.07813439 +1
C -5.94210947 +1 -0.61766199 +1 -1.35974979 +1
H -6.56973039 +1 -1.45360425 +1 -1.71214350 +1
C -4.78007803 +1 -0.25661288 +1 -2.05638685 +1
H -4.49869658 +1 -0.79469864 +1 -2.96332542 +1
C -4.00715501 +1 0.78859130 +1 -1.56724758 +1
H -3.09845467 +1 1.10679350 +1 -2.08117416 +1
C -4.39799392 +1 1.44049667 +1 -0.39697711 +1
H -3.78554432 +1 2.25844723 +1 -0.00722599 +1
C -5.56614630 +1 1.03266753 +1 0.25454449 +1
C -6.01618154 +1 1.68323804 +1 1.51190234 +1
C -5.28387614 +1 2.72089838 +1 2.09380207 +1
H -4.33476527 +1 3.04815536 +1 1.66519082 +1
C -5.77013850 +1 3.33819335 +1 3.24739396 +1
H -5.20872614 +1 4.15523272 +1 3.70320176 +1
C -6.96490855 +1 2.89912884 +1 3.80056761 +1
H -7.37535758 +1 3.35929789 +1 4.69916088 +1
C -7.63788979 +1 1.83072517 +1 3.19073964 +1
H -8.57874949 +1 1.44514514 +1 3.61686290 +1
Hg -8.21171326 +1 -0.52738149 +1 1.00446305 +1
I -0.28333495 +1 2.48240860 +1 -0.36541535 +1
I 2.35660282 +1 -1.05539095 +1 0.07789888 +1
N -1.92298429 +1 -0.60665445 +1 1.20432642 +1
N -1.07857236 +1 -1.83009100 +1 -1.10511221 +1
C -2.31883296 +1 0.03767876 +1 2.31920439 +1
H -1.69839803 +1 0.88424065 +1 2.66168481 +1
C -3.47778526 +1 -0.32779371 +1 3.01837004 +1
H -3.76222995 +1 0.21516918 +1 3.92084138 +1
C -4.24482603 +1 -1.38067917 +1 2.53603260 +1
H -5.15225667 +1 -1.70006960 +1 3.05147275 +1
C -3.85055057 +1 -2.03664096 +1 1.36925839 +1
H -4.45618105 +1 -2.86087851 +1 0.98359017 +1
C -2.68460128 +1 -1.62686181 +1 0.71586115 +1
C -2.23415971 +1 -2.28105071 +1 -0.53943509 +1
C -2.96742915 +1 -3.31771949 +1 -1.12158004 +1
H -3.91821689 +1 -3.64319719 +1 -0.69520091 +1
C -2.48266823 +1 -3.93413296 +1 -2.27631572 +1
H -3.04399737 +1 -4.75095346 +1 -2.73415092 +1
C -1.28858076 +1 -3.49341084 +1 -2.82913100 +1
H -0.87802314 +1 -3.95053932 +1 -3.72835183 +1
C -0.61325382 +1 -2.42629246 +1 -2.21931827 +1
H 0.32840631 +1 -2.04067913 +1 -2.64552225 +1
Tv 5.88833703 +1 6.77078003 +1 3.53616407 +1
Tv 5.92678218 +1 -6.84976375 +1 -0.44873926 +1
Tv 6.62925417 +1 3.27627565 +1 -5.88006927 +1