SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:08:50 2021
No. of days remaining = 364
Empirical Formula: C28 H60 N24 O4 Co4 = 120 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(diethylenetriamine)-cobalt(iii) hexacyano-cobalt(iii) dihydrate (WEQBIE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -419.54479 KCAL/MOL = -1755.37541 KJ/MOL
H.o.F. per unit cell = -104.88620 KCAL, for 4 unit cells, unit cell = C7 H15 N6 O1 Co1
TOTAL ENERGY = -11520.42221 EV
ELECTRONIC ENERGY = -41028858.57867 EV
CORE-CORE REPULSION = 41017338.15646 EV
VOLUME OF UNIT CELL = 1055.910 CUBIC ANGSTROMS
DENSITY = 1.624 GRAMS/CC
A = 10.878 ANGSTROMS
B = 12.366 ANGSTROMS
C = 7.876 ANGSTROMS
ALPHA = 92.719 DEGREES
BETA = 93.887 DEGREES
GAMMA = 89.510 DEGREES
GRADIENT NORM = 4.99842 = 0.45629 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 8.427045 EV
HOMO LUMO ENERGIES (EV) = -8.427 0.191
MOLECULAR WEIGHT = 1032.6732
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.02 GPa
Tv( 122) Pressure: 0.05 GPa
Tv( 123) Pressure: -0.05 GPa
SCF CALCULATIONS = 283
WALL-CLOCK TIME = 1 HOUR 25 MINUTES AND 54.145 SECONDS
COMPUTATION TIME = 1 HOUR 24 MINUTES AND 12.558 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(diethylenetriamine)-cobalt(iii) hexacyano-cobalt(iii) dihydrate (WEQBIE)
Co -0.01266004 +1 -0.00534736 +1 -0.00672475 +1
N 2.02562368 +1 -0.01631518 +1 -0.02319305 +1
H 2.35925544 +1 0.95900389 +1 0.00399660 +1
H 2.36922191 +1 -0.50298370 +1 0.81811797 +1
N -0.13718371 +1 1.13163454 +1 1.66207165 +1
H 0.56789230 +1 1.91106881 +1 1.58289123 +1
N -0.00217932 +1 1.58525180 +1 -1.27187401 +1
H -0.89846837 +1 2.10646090 +1 -1.23409516 +1
H 0.73109646 +1 2.25283099 +1 -0.98105441 +1
C -1.51711474 +1 1.72363815 +1 1.72019686 +1
H -1.52532568 +1 2.62928960 +1 1.06433070 +1
H -1.77600050 +1 2.07154750 +1 2.74965310 +1
C 0.20243483 +1 0.29765424 +1 2.86581469 +1
H -0.24491255 +1 0.72602703 +1 3.79964962 +1
H 1.31107667 +1 0.32851509 +1 3.00286702 +1
C 2.54062349 +1 -0.70741152 +1 -1.26093430 +1
H 2.75143390 +1 0.05139051 +1 -2.05056339 +1
H 3.50549740 +1 -1.23121399 +1 -1.05922997 +1
C 0.26227899 +1 1.13314524 +1 -2.68701998 +1
H 1.35494656 +1 1.21143547 +1 -2.89358936 +1
H -0.24968291 +1 1.80064679 +1 -3.41708618 +1
N -2.04660822 +1 0.02473943 +1 0.00423331 +1
H -2.41096039 +1 -0.94084742 +1 -0.04754314 +1
H -2.36754514 +1 0.54014265 +1 -0.82954665 +1
N 0.11014238 +1 -1.14750221 +1 -1.67135036 +1
H -0.59043569 +1 -1.93395184 +1 -1.60507522 +1
N -0.00115499 +1 -1.59873154 +1 1.26211799 +1
H 0.91185634 +1 -2.08961194 +1 1.22180769 +1
H -0.71465808 +1 -2.28303601 +1 0.96348717 +1
C 1.49441197 +1 -1.72954188 +1 -1.72737137 +1
H 1.51013247 +1 -2.62793390 +1 -1.05977973 +1
H 1.74918807 +1 -2.09030607 +1 -2.75458083 +1
C -0.23031781 +1 -0.30991324 +1 -2.87346555 +1
H 0.20211852 +1 -0.74170549 +1 -3.81297821 +1
H -1.34013961 +1 -0.33298879 +1 -3.00344066 +1
C -2.56229372 +1 0.70579819 +1 1.24683920 +1
H -2.76966327 +1 -0.05824945 +1 2.03291463 +1
H -3.53085758 +1 1.22481458 +1 1.05204797 +1
C -0.27952508 +1 -1.15000028 +1 2.67470897 +1
H -1.37484796 +1 -1.23203808 +1 2.86969127 +1
H 0.23142232 +1 -1.81218385 +1 3.40969146 +1
Co -8.79119610 +1 -1.53651235 +1 -0.35245087 +1
N -8.83545267 +1 -2.09744234 +1 1.59851481 +1
H -9.07953094 +1 -3.10036905 +1 1.65315616 +1
H -7.89665177 +1 -1.97079462 +1 2.00364063 +1
N -7.52209127 +1 -3.01484111 +1 -0.89983534 +1
H -7.82022633 +1 -3.91830387 +1 -0.43635947 +1
N -10.46495756 +1 -2.63979446 +1 -0.69551151 +1
H -10.56488784 +1 -2.82916800 +1 -1.70997661 +1
H -10.38777879 +1 -3.56087912 +1 -0.23353455 +1
C -7.60724036 +1 -3.17594772 +1 -2.39179063 +1
H -8.49932111 +1 -3.81260766 +1 -2.61043029 +1
H -6.71788868 +1 -3.71998942 +1 -2.79793292 +1
C -6.13557336 +1 -2.67540308 +1 -0.42801568 +1
H -5.35407654 +1 -3.20821509 +1 -1.02957166 +1
H -6.02920529 +1 -3.05053058 +1 0.61918240 +1
C -9.83398351 +1 -1.27448837 +1 2.37290005 +1
H -10.80905877 +1 -1.81339834 +1 2.41818782 +1
H -9.50631141 +1 -1.13694412 +1 3.43116798 +1
C -11.69007163 +1 -1.91145293 +1 -0.20260850 +1
H -11.91181045 +1 -2.23774632 +1 0.83963098 +1
H -12.57734209 +1 -2.17136878 +1 -0.82252370 +1
N -8.74049971 +1 -0.97984835 +1 -2.31074207 +1
H -8.48322889 +1 0.01835144 +1 -2.36028286 +1
H -9.68118814 +1 -1.09924194 +1 -2.71486936 +1
N -10.06127459 +1 -0.05745797 +1 0.19934840 +1
H -9.76023211 +1 0.84417752 +1 -0.25679175 +1
N -7.12240729 +1 -0.42630356 +1 -0.00712909 +1
H -7.03069546 +1 -0.21255509 +1 1.00320526 +1
H -7.19785324 +1 0.48594837 +1 -0.48729853 +1
C -9.97056799 +1 0.09447990 +1 1.69281945 +1
H -9.07272024 +1 0.72608265 +1 1.91198054 +1
H -10.85405143 +1 0.63906014 +1 2.10805823 +1
C -11.44886657 +1 -0.39316676 +1 -0.27161566 +1
H -12.22717857 +1 0.14654432 +1 0.32541955 +1
H -11.55385081 +1 -0.02610515 +1 -1.32257612 +1
C -7.74562484 +1 -1.81101844 +1 -3.08130087 +1
H -6.76783855 +1 -1.27580325 +1 -3.12958579 +1
H -8.07253714 +1 -1.95279842 +1 -4.13807070 +1
C -5.89504904 +1 -1.15788075 +1 -0.48905365 +1
H -5.66507064 +1 -0.83112733 +1 -1.53004536 +1
H -5.00903683 +1 -0.89930639 +1 0.13404234 +1
Co -4.45925065 +1 -2.79158126 +1 3.84919735 +1
N -5.75233265 +1 -2.97330251 +1 6.47246814 +1
C -3.33516630 +1 -4.04077540 +1 4.34102836 +1
C -5.54306474 +1 -3.99813870 +1 3.15006569 +1
C -5.23277157 +1 -2.91008004 +1 5.41442590 +1
N -6.26892701 +1 -4.75249832 +1 2.61529196 +1
N -2.57507710 +1 -4.85360165 +1 4.72896449 +1
N -3.16841211 +1 -2.51742310 +1 1.23027715 +1
C -5.59426456 +1 -1.54474308 +1 3.35089824 +1
C -3.34947764 +1 -1.59711226 +1 4.54447230 +1
C -3.68311522 +1 -2.65294208 +1 2.28321993 +1
N -2.55781758 +1 -0.87279818 +1 5.02587198 +1
N -6.40213999 +1 -0.77383568 +1 2.97702259 +1
Co -4.34152272 +1 1.25614927 +1 -4.18869624 +1
N -1.82638231 +1 1.08973253 +1 -5.67740148 +1
C -3.49140193 +1 1.96583748 +1 -2.82383302 +1
C -4.70077596 +1 2.85481685 +1 -4.87946716 +1
C -2.83845335 +1 1.16676182 +1 -5.07630332 +1
N -5.03802570 +1 3.87622959 +1 -5.35822894 +1
N -2.87048825 +1 2.39389869 +1 -1.91912153 +1
N -6.87700475 +1 1.42124345 +1 -2.73187340 +1
C -5.21125360 +1 0.57205586 +1 -5.56316103 +1
C -3.99617891 +1 -0.34658918 +1 -3.50721305 +1
C -5.85086778 +1 1.34331000 +1 -3.31028563 +1
N -3.73824011 +1 -1.38208728 +1 -3.01190887 +1
N -5.82319451 +1 0.24051278 +1 -6.51322081 +1
O 0.23406963 +1 -4.63938537 +1 1.12346414 +1
H 0.64834896 +1 -4.54429871 +1 0.24861936 +1
H 0.93361033 +1 -4.98783373 +1 1.70308245 +1
O -6.53251698 +1 2.34985816 +1 0.81044268 +1
H -7.33781636 +1 2.43509412 +1 1.34498580 +1
H -5.80964763 +1 2.30242205 +1 1.46984662 +1
O -1.95933568 +1 -3.14563210 +1 -1.36789830 +1
H -2.44441609 +1 -3.17634638 +1 -0.52990740 +1
H -2.62403782 +1 -2.85566317 +1 -2.02250520 +1
O -9.21336552 +1 2.31716313 +1 -1.25429249 +1
H -8.38977066 +1 2.21315301 +1 -1.75570784 +1
H -9.91690148 +1 2.40786329 +1 -1.92396765 +1
Tv 7.05016649 +1 -2.07146367 +1 -8.02107663 +1
Tv 8.77542603 +1 -2.72932354 +1 8.27475460 +1
Tv 1.67176127 +1 7.69409984 +1 0.20641437 +1