SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:51:12 2021
No. of days remaining = 364
Empirical Formula: C8 H32 N8 Hg6 I12 = 66 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -201.73349 KCAL/MOL = -844.05294 KJ/MOL
H.o.F. per unit cell = -100.86675 KCAL, for 2 unit cells, unit cell = C4 H16 N4 Hg3 I6
TOTAL ENERGY = -5773.65130 EV
ELECTRONIC ENERGY = -10667776.74575 EV
CORE-CORE REPULSION = 10662003.09445 EV
VOLUME OF UNIT CELL = 1252.089 CUBIC ANGSTROMS
DENSITY = 3.935 GRAMS/CC
A = 9.538 ANGSTROMS
B = 8.740 ANGSTROMS
C = 15.424 ANGSTROMS
ALPHA = 87.558 DEGREES
BETA = 102.208 DEGREES
GAMMA = 86.364 DEGREES
GRADIENT NORM = 8.91944 = 1.09791 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 9.668508 EV
HOMO LUMO ENERGIES (EV) = -9.669 -1.319
MOLECULAR WEIGHT = 2966.7884
Pressure required to constrain translation vectors
Tv( 67) Pressure: -0.01 GPa
Tv( 68) Pressure: -0.15 GPa
Tv( 69) Pressure: -0.39 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 3 MINUTES AND 0.812 SECONDS
COMPUTATION TIME = 2 MINUTES AND 59.773 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)
Hg 0.56831135 +1 -0.12005629 +1 -0.18653655 +1
I -8.68139092 +1 -6.51332436 +1 0.90798107 +1
I -7.35400384 +1 -2.32184113 +1 0.89141899 +1
C -5.86007150 +1 -10.00778894 +1 1.32777714 +1
C -5.25091093 +1 -9.63443682 +1 -0.03739832 +1
N -4.80383185 +1 -9.95045776 +1 2.38727045 +1
N -4.14575075 +1 -10.58579778 +1 -0.38224945 +1
H -6.28482830 +1 -11.03715400 +1 1.30316570 +1
H -6.70169824 +1 -9.31629855 +1 1.55735790 +1
H -4.84182501 +1 -8.59786166 +1 -0.00323194 +1
H -6.04480845 +1 -9.63820487 +1 -0.81453813 +1
H -5.15151851 +1 -10.39111114 +1 3.23992532 +1
H -4.59390392 +1 -8.97544039 +1 2.61741389 +1
H -3.58323437 +1 -10.19025802 +1 -1.14159779 +1
H -4.52938622 +1 -11.46372751 +1 -0.73649495 +1
Hg -9.31063422 +1 -4.00824147 +1 0.57938469 +1
Hg -5.19986896 +1 -2.09920536 +1 -2.84045940 +1
I -5.87122209 +1 0.39374468 +1 -3.18499761 +1
I -7.16625134 +1 -3.78168420 +1 -3.14929380 +1
C -2.20408228 +1 -3.12836900 +1 -2.63831463 +1
C -2.81676465 +1 -3.42880610 +1 -1.25711240 +1
N -3.27042774 +1 -3.16754270 +1 -3.68810298 +1
N -3.87024519 +1 -2.41315395 +1 -0.93171694 +1
H -1.72885256 +1 -2.12137513 +1 -2.65054803 +1
H -1.39600177 +1 -3.86490920 +1 -2.84912623 +1
H -3.27664724 +1 -4.44394551 +1 -1.25138004 +1
H -2.01310706 +1 -3.43818213 +1 -0.48957300 +1
H -2.91927357 +1 -2.73785020 +1 -4.54464208 +1
H -3.50066998 +1 -4.13772598 +1 -3.91530614 +1
H -4.41991119 +1 -2.73782603 +1 -0.13226348 +1
H -3.43501696 +1 -1.53396911 +1 -0.64634516 +1
Hg -1.57177956 +1 -5.55864723 +1 2.64703616 +1
I -3.94537559 +1 -5.67892358 +1 1.78550518 +1
C -4.93990051 +1 1.54139315 +1 1.68165449 +1
C -5.28647169 +1 0.60467487 +1 2.85565954 +1
N -5.99595234 +1 1.45121641 +1 0.61832278 +1
N -6.63649696 +1 0.94074029 +1 3.41969456 +1
H -3.94090202 +1 1.26418611 +1 1.27393925 +1
H -4.85882430 +1 2.59649795 +1 2.03058926 +1
H -5.27991711 +1 -0.46110755 +1 2.53110363 +1
H -4.50269942 +1 0.69041087 +1 3.64312405 +1
H -5.90461905 +1 2.23675444 +1 -0.03453542 +1
H -5.85194592 +1 0.60289288 +1 0.06333057 +1
H -6.98628772 +1 0.14391332 +1 3.96692014 +1
H -6.54464557 +1 1.72504428 +1 4.07505384 +1
Hg -6.35610242 +1 -7.46964841 +1 -3.92729806 +1
I -3.99511791 +1 -7.30884868 +1 -3.03015331 +1
C -1.88374038 +1 4.36183750 +1 1.78479564 +1
C -1.64724470 +1 5.29117817 +1 0.57768844 +1
N -0.85215074 +1 4.63200620 +1 2.84097677 +1
N -0.27274467 +1 5.08513389 +1 0.00791733 +1
H -2.91198139 +1 4.52517823 +1 2.17964101 +1
H -1.82930528 +1 3.28972011 +1 1.48507585 +1
H -1.75596972 +1 6.36072265 +1 0.87356598 +1
H -2.42605825 +1 5.10218442 +1 -0.19647219 +1
H -0.88159411 +1 3.90203442 +1 3.55977271 +1
H -1.07330913 +1 5.51111634 +1 3.32017976 +1
H -0.00396462 +1 5.91372129 +1 -0.53811305 +1
H -0.29283269 +1 4.30057807 +1 -0.65146706 +1
Hg -0.99707397 +1 -0.74302511 +1 4.52496212 +1
I -2.27064741 +1 -1.64020558 +1 2.42785227 +1
I -1.70808239 +1 1.57848272 +1 5.47943025 +1
I -5.38147360 +1 4.90351643 +1 4.45999174 +1
I 1.88719445 +1 0.84071168 +1 1.85170842 +1
I 1.21131740 +1 -2.46258339 +1 -1.13187995 +1
I -1.54836184 +1 1.15775283 +1 -1.03379013 +1
Tv 6.45465651 +1 -6.95675875 +1 0.95902867 +1
Tv 3.79763269 +1 1.70425068 +1 -7.68485746 +1
Tv 7.50836091 +1 12.22018093 +1 5.67313222 +1