SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:40:11 2021
No. of days remaining = 364
Empirical Formula: C40 H40 Co4 = 84 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Cyclopentadienyl)-cobalt (DCYPCO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 260.68494 KCAL/MOL = 1090.70581 KJ/MOL
H.o.F. per unit cell = 65.17124 KCAL, for 4 unit cells, unit cell = C10 H10 Co1
TOTAL ENERGY = -7055.36137 EV
ELECTRONIC ENERGY = -22537874.85397 EV
CORE-CORE REPULSION = 22530819.49260 EV
VOLUME OF UNIT CELL = 435.975 CUBIC ANGSTROMS
DENSITY = 1.441 GRAMS/CC
A = 9.827 ANGSTROMS
B = 8.102 ANGSTROMS
C = 6.715 ANGSTROMS
ALPHA = 89.073 DEGREES
BETA = 124.092 DEGREES
GAMMA = 82.249 DEGREES
VOLUME OF CLUSTER = 871.95034 ANGSTROMS**3 = 525.100 CM**3/MOLE
GRADIENT NORM = 11.14275 = 1.21577 PER ATOM
NO. OF FILLED LEVELS = 118
IONIZATION POTENTIAL = 5.223407 EV
HOMO LUMO ENERGIES (EV) = -5.223 -0.968
MOLECULAR WEIGHT = 756.4888
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.29 GPa
Tv( 86) Pressure: 0.37 GPa
Tv( 87) Pressure: 0.58 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 5 MINUTES AND 11.098 SECONDS
COMPUTATION TIME = 5 MINUTES AND 5.005 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Cyclopentadienyl)-cobalt (DCYPCO)
Co -0.23822580 +1 0.26324149 +1 -0.09882029 +1
C 1.86341015 +1 -0.19617875 +1 -0.12763287 +1
C 1.70375078 +1 1.15442067 +1 0.23889042 +1
C 0.72717234 +1 1.76157817 +1 -0.69554846 +1
C 0.42283147 +1 0.72645826 +1 -1.75115086 +1
C 1.22427308 +1 -0.47659559 +1 -1.38163970 +1
C -2.06275647 +1 -0.06442007 +1 -0.15289377 +1
C -1.49625137 +1 -1.39565949 +1 0.17006651 +1
C -0.67149337 +1 -1.23933771 +1 1.32292495 +1
C -0.85951494 +1 0.03771625 +1 1.92497145 +1
C -1.65451976 +1 0.85329127 +1 0.97537329 +1
Co 3.00426787 +1 -3.92118097 +1 4.29284795 +1
C 4.89274641 +1 -4.40535728 +1 4.76663059 +1
C 4.10872185 +1 -5.58355672 +1 4.44921197 +1
C 2.97263546 +1 -5.61903102 +1 5.35114438 +1
C 3.05792932 +1 -4.46415213 +1 6.22309263 +1
C 4.24166445 +1 -3.70877559 +1 5.85839788 +1
C 1.12650198 +1 -3.35143004 +1 3.89340766 +1
C 1.99288070 +1 -2.20808941 +1 4.11171413 +1
C 3.07694176 +1 -2.27583372 +1 3.14999873 +1
C 2.88582114 +1 -3.46236378 +1 2.34163210 +1
C 1.67952895 +1 -4.12838100 +1 2.79978315 +1
H 2.44090312 +1 -0.92085831 +1 0.42117667 +1
H 2.10786435 +1 1.65860638 +1 1.08233385 +1
H 0.49021298 +1 2.79448994 +1 -0.75177758 +1
H 0.00813750 +1 0.91757393 +1 -2.71106264 +1
H 1.20905783 +1 -1.39522453 +1 -1.90367506 +1
H -2.83754786 +1 0.13115157 +1 -0.85336429 +1
H -1.64367027 +1 -2.27874198 +1 -0.40105814 +1
H -0.04275170 +1 -2.01766070 +1 1.72652475 +1
H -0.45626545 +1 0.37724819 +1 2.84375079 +1
H -2.06685161 +1 1.81048476 +1 1.16385594 +1
H 5.83774509 +1 -4.12301513 +1 4.31027173 +1
H 4.39665232 +1 -6.35290460 +1 3.73955936 +1
H 2.21676281 +1 -6.39656466 +1 5.43968446 +1
H 2.38715547 +1 -4.26426203 +1 7.05214659 +1
H 4.63067614 +1 -2.84477955 +1 6.37661293 +1
H 0.19702661 +1 -3.56496861 +1 4.41707321 +1
H 1.80183759 +1 -1.39156017 +1 4.80232522 +1
H 3.86923089 +1 -1.54485859 +1 2.99536786 +1
H 3.50826116 +1 -3.74318664 +1 1.49851736 +1
H 1.20587335 +1 -4.98012190 +1 2.33040096 +1
Co -0.88204791 +1 -5.95611796 +1 -0.99085200 +1
C 0.93592543 +1 -5.60943905 +1 -0.89370611 +1
C 0.38265201 +1 -4.28763796 +1 -1.28009247 +1
C -0.40929393 +1 -4.48271905 +1 -2.44495082 +1
C -0.19853916 +1 -5.77514163 +1 -3.00430653 +1
C 0.55525230 +1 -6.56938290 +1 -2.00192950 +1
C -2.94308831 +1 -5.44573320 +1 -0.97139060 +1
C -2.81058614 +1 -6.81163191 +1 -1.31967597 +1
C -1.86178260 +1 -7.42588228 +1 -0.36217882 +1
C -1.55596153 +1 -6.38116704 +1 0.68114113 +1
C -2.32961984 +1 -5.16976984 +1 0.29510007 +1
Co 2.11983264 +1 -9.99308884 +1 3.13308160 +1
C 3.98081370 +1 -10.59361431 +1 3.56230993 +1
C 3.11642662 +1 -11.72168853 +1 3.26494771 +1
C 2.00465774 +1 -11.68988352 +1 4.19621746 +1
C 2.17742607 +1 -10.54411944 +1 5.06437078 +1
C 3.39921112 +1 -9.86451122 +1 4.67422417 +1
C 0.26137496 +1 -9.36085096 +1 2.71194603 +1
C 1.14937385 +1 -8.24491379 +1 2.97688567 +1
C 2.25163993 +1 -8.31934643 +1 2.03864137 +1
C 2.04711625 +1 -9.48111249 +1 1.19646025 +1
C 0.81738125 +1 -10.13024854 +1 1.61561604 +1
H 1.69462892 +1 -5.77932160 +1 -0.17025420 +1
H 0.50719221 +1 -3.38835756 +1 -0.72805549 +1
H -1.04144020 +1 -3.72911986 +1 -2.88741991 +1
H -0.56305536 +1 -6.12910612 +1 -3.93295371 +1
H 0.97216071 +1 -7.53207243 +1 -2.14807733 +1
H -3.49588290 +1 -4.71941665 +1 -1.54321929 +1
H -3.22212423 +1 -7.31745904 +1 -2.15725680 +1
H -1.64142528 +1 -8.46299597 +1 -0.29311387 +1
H -1.13009120 +1 -6.56340257 +1 1.63804715 +1
H -2.29551613 +1 -4.24309525 +1 0.80617638 +1
H 4.92635627 +1 -10.36487925 +1 3.07514170 +1
H 3.32579682 +1 -12.51026734 +1 2.55016232 +1
H 1.20247469 +1 -12.42197442 +1 4.29837371 +1
H 1.52902704 +1 -10.30283204 +1 5.90173398 +1
H 3.86251579 +1 -9.03964052 +1 5.19886778 +1
H -0.68756821 +1 -9.54843022 +1 3.20240673 +1
H 0.94497202 +1 -7.44331210 +1 3.68016949 +1
H 3.06481527 +1 -7.60543743 +1 1.91237119 +1
H 2.67464855 +1 -9.74854402 +1 0.35356515 +1
H 0.34209430 +1 -10.97085857 +1 1.13251004 +1
Tv 1.41710095 +1 6.50798210 +1 -7.22570000 +1
Tv -7.76554733 +1 1.92708947 +1 -1.27340522 +1
Tv -3.10326860 +1 -12.91324107 +1 -2.00064749 +1