SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:02:41 2021
No. of days remaining = 364
Empirical Formula: C24 H72 N4 O4 Co4 I8 P8 = 124 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Di-iodo-nitrosyl-bis(trimethylphosphine)-cobalt (FALTAN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1467.67942 KCAL/MOL = -6140.77071 KJ/MOL
H.o.F. per unit cell = -366.91986 KCAL, for 4 unit cells, unit cell = C6 H18 N1 O1 Co1 I2 P2
TOTAL ENERGY = -10704.30768 EV
ELECTRONIC ENERGY = -21248987.80265 EV
CORE-CORE REPULSION = 21238283.49498 EV
VOLUME OF UNIT CELL = 1532.353 CUBIC ANGSTROMS
DENSITY = 2.145 GRAMS/CC
A = 14.029 ANGSTROMS
B = 10.378 ANGSTROMS
C = 10.525 ANGSTROMS
ALPHA = 89.959 DEGREES
BETA = 89.771 DEGREES
GAMMA = 89.676 DEGREES
GRADIENT NORM = 12.60638 = 1.13209 PER ATOM
NO. OF FILLED LEVELS = 172
IONIZATION POTENTIAL = 8.831931 EV
HOMO LUMO ENERGIES (EV) = -8.832 -0.825
MOLECULAR WEIGHT = 1979.6161
Pressure required to constrain translation vectors
Tv( 125) Pressure: 0.27 GPa
Tv( 126) Pressure: 0.32 GPa
Tv( 127) Pressure: 0.22 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 11 MINUTES AND 25.008 SECONDS
COMPUTATION TIME = 11 MINUTES AND 20.782 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Di-iodo-nitrosyl-bis(trimethylphosphine)-cobalt (FALTAN)
Co 0.13385548 +1 0.12317116 +1 0.00128082 +1
I 2.70362501 +1 0.12269201 +1 0.39066166 +1
P 0.05196138 +1 2.37547381 +1 -0.15870205 +1
P 0.05089422 +1 -2.13043545 +1 -0.06228954 +1
O -1.49975377 +1 0.04841922 +1 -2.29966255 +1
N -0.79824051 +1 0.08663138 +1 -1.32230063 +1
C 1.00295756 +1 3.36293381 +1 1.09369487 +1
C 0.66760123 +1 3.00445674 +1 -1.79731968 +1
C 0.96527123 +1 -3.05827031 +1 1.26378946 +1
C 0.71616372 +1 -2.86456130 +1 -1.64240499 +1
I -0.40579272 +1 0.17515109 +1 2.54288561 +1
C -1.68672964 +1 3.03128133 +1 -0.04190672 +1
C -1.68555498 +1 -2.79853732 +1 0.04296823 +1
Co 1.66370893 +1 5.04647207 +1 -7.09937889 +1
I 3.38586486 +1 3.26164907 +1 -7.87350727 +1
P 0.37916556 +1 4.74706033 +1 -8.93274700 +1
P 2.92382153 +1 5.60871712 +1 -5.31452371 +1
O 1.45758089 +1 7.81707529 +1 -7.59742369 +1
N 1.53430759 +1 6.63506433 +1 -7.38289976 +1
C -0.02095622 +1 3.00671549 +1 -9.43164551 +1
C 1.11920872 +1 5.50999513 +1 -10.46076079 +1
C 3.47257978 +1 4.21201577 +1 -4.21160221 +1
C 4.51230901 +1 6.47134454 +1 -5.76023075 +1
I 0.27679733 +1 3.34603466 +1 -5.70626723 +1
C -1.28276162 +1 5.57270205 +1 -8.77988793 +1
C 2.08598494 +1 6.79011101 +1 -4.14093772 +1
Co 2.61526158 +1 -3.16898015 +1 -5.34904659 +1
I 0.05952651 +1 -3.21116184 +1 -5.82188226 +1
P 2.72991156 +1 -5.41790078 +1 -5.16730994 +1
P 2.64953713 +1 -0.91323141 +1 -5.30172809 +1
O 4.16674091 +1 -3.04033234 +1 -2.99626457 +1
N 3.50385625 +1 -3.10315347 +1 -3.99695337 +1
C 1.83187388 +1 -6.43172968 +1 -6.43633182 +1
C 2.07898922 +1 -6.04544829 +1 -3.54166435 +1
C 1.77767481 +1 -0.03995500 +1 -6.68982432 +1
C 1.88750027 +1 -0.18013040 +1 -3.76635199 +1
I 3.23291395 +1 -3.24416990 +1 -7.87260645 +1
C 4.48148956 +1 -6.04331125 +1 -5.23638263 +1
C 4.37042797 +1 -0.19986231 +1 -5.33533392 +1
Co -5.05336709 +1 0.51038282 +1 -7.41125035 +1
I -6.75894933 +1 2.32990848 +1 -6.68010580 +1
P -3.79993432 +1 0.81945830 +1 -5.55727676 +1
P -6.29445260 +1 -0.05607608 +1 -9.20755645 +1
O -4.86071699 +1 -2.25929082 +1 -6.89605459 +1
N -4.93640734 +1 -1.07821922 +1 -7.11571303 +1
C -3.34739806 +1 2.56256675 +1 -5.11154516 +1
C -4.61789882 +1 0.14314780 +1 -4.02821018 +1
C -6.93961888 +1 1.33250331 +1 -10.26407445 +1
C -7.82235943 +1 -1.03621947 +1 -8.78639747 +1
I -3.62548126 +1 2.17079198 +1 -8.80934492 +1
C -2.17183964 +1 -0.07920817 +1 -5.62597162 +1
C -5.39082737 +1 -1.14508994 +1 -10.42127759 +1
H 2.09795420 +1 3.15109109 +1 1.06409759 +1
H 0.67520952 +1 3.16274111 +1 2.14098149 +1
H 0.88753226 +1 4.46290828 +1 0.93187044 +1
H 1.74399408 +1 2.76239336 +1 -1.95996904 +1
H 0.09337261 +1 2.57503386 +1 -2.65479702 +1
H 0.57303855 +1 4.11725018 +1 -1.88159805 +1
H 2.05593308 +1 -2.83219194 +1 1.28416153 +1
H 0.88272150 +1 -4.16000199 +1 1.11406366 +1
H 0.57342003 +1 -2.85424346 +1 2.28669689 +1
H 1.79956481 +1 -2.63039655 +1 -1.80016291 +1
H 0.64230873 +1 -3.97835162 +1 -1.65715867 +1
H 0.17362248 +1 -2.49283929 +1 -2.54730973 +1
H -1.73548098 +1 4.13146023 +1 -0.24153790 +1
H -2.13074632 +1 2.87487350 +1 0.96875317 +1
H -2.36523749 +1 2.54275815 +1 -0.78213982 +1
H -1.71719184 +1 -3.91304045 +1 -0.00206233 +1
H -2.33137444 +1 -2.42082305 +1 -0.78826332 +1
H -2.19645147 +1 -2.51362199 +1 0.99644756 +1
H 0.88684119 +1 2.40627637 +1 -9.67232893 +1
H -0.56216908 +1 2.44412595 +1 -8.63511867 +1
H -0.67161800 +1 2.97205007 +1 -10.34064195 +1
H 2.05840120 +1 4.99848821 +1 -10.77521721 +1
H 0.42206191 +1 5.45725312 +1 -11.33609301 +1
H 1.35969827 +1 6.59168799 +1 -10.31075256 +1
H 4.30615056 +1 4.52155546 +1 -3.54018888 +1
H 3.83481370 +1 3.32116090 +1 -4.77076859 +1
H 2.65084220 +1 3.85804598 +1 -3.54304334 +1
H 5.18694083 +1 5.83185703 +1 -6.38521510 +1
H 4.34375745 +1 7.41079546 +1 -6.34237006 +1
H 5.10784722 +1 6.75190246 +1 -4.85802612 +1
H -1.18596911 +1 6.65912079 +1 -8.53888475 +1
H -1.91325581 +1 5.10856295 +1 -7.98584216 +1
H -1.87274320 +1 5.50958928 +1 -9.72951320 +1
H 2.72431847 +1 7.03693103 +1 -3.25929817 +1
H 1.13479182 +1 6.37647079 +1 -3.72384043 +1
H 1.82289988 +1 7.75966413 +1 -4.63411820 +1
H 2.17926360 +1 -6.22823495 +1 -7.47675655 +1
H 1.96522503 +1 -7.52847247 +1 -6.26458614 +1
H 0.73199927 +1 -6.24600919 +1 -6.43463588 +1
H 2.59276394 +1 -5.57022521 +1 -2.67064851 +1
H 2.22358891 +1 -7.15066693 +1 -3.43033811 +1
H 0.98552704 +1 -5.85646302 +1 -3.43096190 +1
H 2.17984126 +1 -0.30801290 +1 -7.69439504 +1
H 0.68219130 +1 -0.24513479 +1 -6.71670833 +1
H 1.88037635 +1 1.06560308 +1 -6.60413331 +1
H 2.39811743 +1 -0.52244924 +1 -2.83220741 +1
H 0.80686936 +1 -0.44535136 +1 -3.65422855 +1
H 1.92620822 +1 0.93582283 +1 -3.76344684 +1
H 5.13780398 +1 -5.52745122 +1 -4.49385416 +1
H 4.54719066 +1 -7.13855289 +1 -5.01316093 +1
H 4.93914738 +1 -5.90004683 +1 -6.24325673 +1
H 4.99339217 +1 -0.55756469 +1 -4.47811042 +1
H 4.92475287 +1 -0.47288294 +1 -6.26762931 +1
H 4.37166690 +1 0.91509663 +1 -5.29489050 +1
H -2.72632131 +1 2.61041001 +1 -4.18325996 +1
H -4.23916318 +1 3.20807855 +1 -4.92950771 +1
H -2.75631557 +1 3.07027593 +1 -5.91076268 +1
H -3.94649355 +1 0.20009158 +1 -3.13318640 +1
H -4.89719919 +1 -0.93089401 +1 -4.15182240 +1
H -5.54699805 +1 0.70169249 +1 -3.76493092 +1
H -6.12766155 +1 1.93481013 +1 -10.73354136 +1
H -7.56259592 +1 0.94553149 +1 -11.10244680 +1
H -7.58620446 +1 2.04545718 +1 -9.70295407 +1
H -7.58099648 +1 -1.98222464 +1 -8.24179970 +1
H -8.40405019 +1 -1.32454850 +1 -9.69468099 +1
H -8.53270586 +1 -0.46781991 +1 -8.13393666 +1
H -1.57524884 +1 0.05639357 +1 -4.68814898 +1
H -2.31265486 +1 -1.18151263 +1 -5.75469147 +1
H -1.52609400 +1 0.27512596 +1 -6.46296500 +1
H -4.47595607 +1 -0.65519791 +1 -10.83828549 +1
H -5.05445286 +1 -2.10633415 +1 -9.95894544 +1
H -6.02169600 +1 -1.41182509 +1 -11.30271648 +1
Tv 6.14024664 +1 -8.67821760 +1 9.15421244 +1
Tv -8.49459454 +1 0.18143056 +1 5.95968991 +1
Tv 3.87113498 +1 8.24066701 +1 5.27996743 +1