SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:56:10 2021
No. of days remaining = 364
Empirical Formula: C40 H40 N8 Hg4 I8 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Di-iodo-dipyridine-mercury(ii) (BEJLEH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 28.60357 KCAL/MOL = 119.67734 KJ/MOL
H.o.F. per unit cell = 7.15089 KCAL, for 4 unit cells, unit cell = C10 H10 N2 Hg1 I2
TOTAL ENERGY = -8853.85365 EV
ELECTRONIC ENERGY = -20266388.74829 EV
CORE-CORE REPULSION = 20257534.89464 EV
VOLUME OF UNIT CELL = 1290.309 CUBIC ANGSTROMS
DENSITY = 3.154 GRAMS/CC
A = 8.729 ANGSTROMS
B = 10.652 ANGSTROMS
C = 13.879 ANGSTROMS
ALPHA = 90.448 DEGREES
BETA = 89.053 DEGREES
GAMMA = 90.158 DEGREES
GRADIENT NORM = 9.00305 = 0.90030 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.627069 EV
HOMO LUMO ENERGIES (EV) = -9.627 -1.274
MOLECULAR WEIGHT = 2450.4056
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.01 GPa
Tv( 102) Pressure: 0.24 GPa
Tv( 103) Pressure: 0.15 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 6 MINUTES AND 26.312 SECONDS
COMPUTATION TIME = 6 MINUTES AND 23.604 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Di-iodo-dipyridine-mercury(ii) (BEJLEH)
Hg -0.04481109 +1 0.03712636 +1 0.03082238 +1
I 3.00370512 +1 -2.41072175 +1 -4.93597515 +1
I 1.49814043 +1 1.86082825 +1 -4.93516846 +1
N 2.04944643 +1 6.59835496 +1 -2.39253268 +1
C 1.26142134 +1 7.41799046 +1 -1.65694840 +1
C 0.06888209 +1 6.98423116 +1 -1.07003000 +1
C -0.32380164 +1 5.65904935 +1 -1.23406843 +1
C 0.47689922 +1 4.81148205 +1 -1.99412710 +1
C 1.65297862 +1 5.31299338 +1 -2.55783211 +1
H 1.59214050 +1 8.45687021 +1 -1.52987198 +1
H -0.54178872 +1 7.67919570 +1 -0.49547866 +1
H -1.24231071 +1 5.28975544 +1 -0.77377578 +1
H 0.19436963 +1 3.77201452 +1 -2.15916692 +1
H 2.29643474 +1 4.65790583 +1 -3.15888904 +1
N -0.24186267 +1 5.75777971 +1 4.52380864 +1
C -0.54855626 +1 6.75875318 +1 3.66542201 +1
C -1.13962889 +1 6.52446061 +1 2.42045136 +1
C -1.42458080 +1 5.21573070 +1 2.04271970 +1
C -1.12010780 +1 4.18090870 +1 2.92253068 +1
C -0.52788246 +1 4.48689079 +1 4.15039545 +1
H -0.31394475 +1 7.78407976 +1 3.97871933 +1
H -1.37080375 +1 7.36057701 +1 1.76223802 +1
H -1.87929407 +1 5.00251299 +1 1.07361396 +1
H -1.34304241 +1 3.14491808 +1 2.66775695 +1
H -0.27202457 +1 3.68395434 +1 4.85338772 +1
Hg 1.10794402 +1 -0.67061057 +1 -5.35294955 +1
Hg -5.30841603 +1 5.37540129 +1 -1.00620889 +1
I -7.78134063 +1 5.56669915 +1 -1.80448336 +1
I -4.02738528 +1 7.53421185 +1 -0.34362484 +1
N -4.15242566 +1 4.09205321 +1 -2.53477920 +1
C -2.92598485 +1 4.44898541 +1 -2.98513121 +1
C -2.18990439 +1 3.65314860 +1 -3.86765598 +1
C -2.73160934 +1 2.44619377 +1 -4.30104962 +1
C -3.98896690 +1 2.06782851 +1 -3.83903128 +1
C -4.67172627 +1 2.91565871 +1 -2.96306037 +1
H -2.51728402 +1 5.40525100 +1 -2.63316528 +1
H -1.20687161 +1 3.97917959 +1 -4.20666665 +1
H -2.18102651 +1 1.80784034 +1 -4.99396193 +1
H -4.44187349 +1 1.12519003 +1 -4.14829074 +1
H -5.67149956 +1 2.64123290 +1 -2.60232533 +1
N -5.15392242 +1 3.73186251 +1 0.60100083 +1
C -4.45917554 +1 3.91214622 +1 1.74959280 +1
C -4.31081500 +1 2.90050127 +1 2.70314084 +1
C -4.89752230 +1 1.66010305 +1 2.46890353 +1
C -5.60912817 +1 1.46370755 +1 1.28875394 +1
C -5.71987910 +1 2.52038798 +1 0.38118165 +1
H -4.00660931 +1 4.89813362 +1 1.91798255 +1
H -3.74026480 +1 3.08837541 +1 3.61263967 +1
H -4.80260697 +1 0.85374689 +1 3.19821605 +1
H -6.07345496 +1 0.50280229 +1 1.06334048 +1
H -6.28813029 +1 2.38718228 +1 -0.54852981 +1
Hg -3.20400571 +1 7.39545434 +1 -5.71949099 +1
I -0.73454568 +1 7.21176558 +1 -4.90891336 +1
I -4.51295631 +1 5.27387746 +1 -6.42808727 +1
N -9.45119651 +1 -0.15345674 +1 0.83341850 +1
C -10.15386491 +1 -0.30122243 +1 -0.31457936 +1
C -10.29355685 +1 0.73167346 +1 -1.24660234 +1
C -9.68446549 +1 1.95742787 +1 -0.99232674 +1
C -8.96083773 +1 2.11852925 +1 0.18635935 +1
C -8.86169424 +1 1.04352824 +1 1.07257045 +1
H -10.62111744 +1 -1.27791214 +1 -0.49862175 +1
H -10.87507991 +1 0.57070034 +1 -2.15405545 +1
H -9.77100420 +1 2.77953939 +1 -1.70441120 +1
H -8.48291208 +1 3.06768117 +1 0.42995301 +1
H -8.28687486 +1 1.14959423 +1 2.00185469 +1
N -7.20304976 +1 0.64545509 +1 -6.10418848 +1
C -8.43001086 +1 0.29939480 +1 -5.64735317 +1
C -9.16425545 +1 1.11429902 +1 -4.78000913 +1
C -8.61429256 +1 2.32285072 +1 -4.36121917 +1
C -7.35662060 +1 2.69060246 +1 -4.83204712 +1
C -6.68042429 +1 1.82847125 +1 -5.69826930 +1
H -8.84264988 +1 -0.66152212 +1 -5.98202306 +1
H -10.15257501 +1 0.80092393 +1 -4.44341356 +1
H -9.15749569 +1 2.97061532 +1 -3.67135053 +1
H -6.90083186 +1 3.63785016 +1 -4.54120698 +1
H -5.68531335 +1 2.09870479 +1 -6.07452598 +1
I -1.95363541 +1 1.77945187 +1 -0.33783645 +1
I -0.40237370 +1 -2.50271227 +1 -0.37180077 +1
N 0.81985507 +1 0.47825991 +1 2.11352176 +1
C 1.11970695 +1 -0.51460593 +1 2.98412785 +1
C 1.70904036 +1 -0.26724359 +1 4.22721076 +1
C 1.99856570 +1 1.04561177 +1 4.58854383 +1
C 1.69895252 +1 2.07198895 +1 3.69675575 +1
C 1.10837387 +1 1.75351465 +1 2.47158326 +1
H 0.88229123 +1 -1.54351065 +1 2.68178131 +1
H 1.93503644 +1 -1.09724546 +1 4.89561362 +1
H 2.45185404 +1 1.26819182 +1 5.55593778 +1
H 1.92283451 +1 3.11075250 +1 3.94088538 +1
H 0.85746743 +1 2.54996027 +1 1.75849274 +1
N 1.82166358 +1 0.85821156 +1 -1.03649743 +1
C 2.64812054 +1 0.06380368 +1 -1.75748696 +1
C 3.82379454 +1 0.54282323 +1 -2.34371592 +1
C 4.16103627 +1 1.88387005 +1 -2.18332271 +1
C 3.31997611 +1 2.70577197 +1 -1.43848864 +1
C 2.15905243 +1 2.16209338 +1 -0.88349737 +1
H 2.36268786 +1 -0.99032253 +1 -1.87440342 +1
H 4.45924422 +1 -0.13051401 +1 -2.91778488 +1
H 5.06847768 +1 2.28716047 +1 -2.63582994 +1
H 3.55726709 +1 3.75786070 +1 -1.28050439 +1
H 1.47986408 +1 2.79853329 +1 -0.30066406 +1
Tv -2.84319060 +1 -8.03004741 +1 -1.90677108 +1
Tv -3.31900786 +1 -1.17999083 +1 10.05264190 +1
Tv 12.34177318 +1 -5.40860320 +1 3.32483443 +1