SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:36:44 2021
No. of days remaining = 365
Empirical Formula: C48 H36 O16 Co4 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Cyclopentadienyl-carboxylic acid)-(cyclopentadienyl-carboxylato)-cobalt(iii) (BHRAR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -538.50220 KCAL/MOL = -2253.09322 KJ/MOL
H.o.F. per unit cell = -134.62555 KCAL, for 4 unit cells, unit cell = C12 H9 O4 Co1
TOTAL ENERGY = -12715.41339 EV
ELECTRONIC ENERGY = -42961909.71646 EV
CORE-CORE REPULSION = 42949194.30307 EV
VOLUME OF UNIT CELL = 1013.555 CUBIC ANGSTROMS
DENSITY = 1.810 GRAMS/CC
A = 12.017 ANGSTROMS
B = 11.128 ANGSTROMS
C = 7.582 ANGSTROMS
ALPHA = 89.610 DEGREES
BETA = 91.472 DEGREES
GAMMA = 89.874 DEGREES
GRADIENT NORM = 4.98141 = 0.48847 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 10.576234 EV
HOMO LUMO ENERGIES (EV) = -10.576 -0.870
MOLECULAR WEIGHT = 1104.5356
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.09 GPa
Tv( 106) Pressure: 0.20 GPa
Tv( 107) Pressure: -0.07 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 9 MINUTES AND 0.641 SECONDS
COMPUTATION TIME = 8 MINUTES AND 55.625 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Cyclopentadienyl-carboxylic acid)-(cyclopentadienyl-carboxylato)-cobalt(iii) (BHRAR)
Co -0.03641736 +1 -0.05744232 +1 -0.00262936 +1
C 1.95520093 +1 -0.29421149 +1 0.05447143 +1
C 1.60219463 +1 1.11398425 +1 -0.05817359 +1
H 1.96828258 +1 1.91305258 +1 0.58404841 +1
C 0.79327765 +1 1.27946438 +1 -1.24606436 +1
H 0.43226425 +1 2.22003506 +1 -1.65131466 +1
C 0.65465433 +1 -0.02436142 +1 -1.87838135 +1
H 0.17887527 +1 -0.23353167 +1 -2.82859003 +1
C 1.38909291 +1 -0.98866014 +1 -1.08660619 +1
H 1.56387477 +1 -2.02595095 +1 -1.36637888 +1
C 2.80222361 +1 -0.88249047 +1 1.14318006 +1
O 3.43091968 +1 -1.95424250 +1 0.84385834 +1
O 2.79329955 +1 -0.34290402 +1 2.24283551 +1
C -2.02406152 +1 0.19689954 +1 -0.02723402 +1
C -1.67986955 +1 -1.21792337 +1 0.06709431 +1
C -0.86329487 +1 -1.39966256 +1 1.24530091 +1
H -2.07602548 +1 -2.00879390 +1 -0.56656814 +1
H -0.51387717 +1 -2.34693904 +1 1.64475732 +1
C -0.70367903 +1 -0.10365079 +1 1.88685601 +1
C -1.43273402 +1 0.87651565 +1 1.11352363 +1
C -2.91943706 +1 0.77972157 +1 -1.05842117 +1
O -3.46684890 +1 1.91340141 +1 -0.71716317 +1
O -3.07564661 +1 0.23318006 +1 -2.13522884 +1
H -0.20031287 +1 0.08696923 +1 2.82642631 +1
H -1.58215212 +1 1.91743797 +1 1.39679115 +1
Co -5.70695063 +1 -1.33886092 +1 3.29274418 +1
C -3.71953568 +1 -1.59763725 +1 3.29831512 +1
C -4.06126517 +1 -0.18451039 +1 3.20244213 +1
H -3.66670682 +1 0.60471639 +1 3.83826583 +1
C -4.89391829 +1 -0.00337908 +1 2.03385781 +1
H -5.25392751 +1 0.94244665 +1 1.63738660 +1
C -5.06147417 +1 -1.30172942 +1 1.39916859 +1
H -5.56658178 +1 -1.49866926 +1 0.46188867 +1
C -4.31843517 +1 -2.27834262 +1 2.16656690 +1
H -4.16117128 +1 -3.31571657 +1 1.87747916 +1
C -2.85311611 +1 -2.19806808 +1 4.36213874 +1
O -2.27995056 +1 -3.30064745 +1 4.06285069 +1
O -2.79508130 +1 -1.63773567 +1 5.45026145 +1
C -7.69127640 +1 -1.07088534 +1 3.30844692 +1
C -7.35713341 +1 -2.48863567 +1 3.39233513 +1
C -6.51761337 +1 -2.68021309 +1 4.55231508 +1
H -7.76819163 +1 -3.27538218 +1 2.76102092 +1
H -6.16375029 +1 -3.63122278 +1 4.94015664 +1
C -6.33572177 +1 -1.38738551 +1 5.19507235 +1
C -7.07117893 +1 -0.39798977 +1 4.43861513 +1
C -8.59081686 +1 -0.47767984 +1 2.28545548 +1
O -9.09816164 +1 0.67643462 +1 2.61968566 +1
O -8.77808187 +1 -1.03455299 +1 1.21946820 +1
H -5.81908314 +1 -1.20524597 +1 6.12808635 +1
H -7.20718486 +1 0.64260391 +1 4.73059692 +1
Co -7.56932957 +1 1.14430420 +1 -2.98002610 +1
C -8.39618271 +1 2.26224108 +1 -1.53037505 +1
C -7.40600233 +1 3.02426435 +1 -2.27584957 +1
H -6.58275426 +1 3.58957705 +1 -1.84378678 +1
C -7.79009733 +1 3.01210672 +1 -3.67146056 +1
H -7.30457550 +1 3.55566652 +1 -4.47383579 +1
C -9.02459941 +1 2.25039677 +1 -3.79013332 +1
H -9.61803978 +1 2.11716299 +1 -4.68726954 +1
C -9.40575781 +1 1.80582044 +1 -2.46681109 +1
H -10.34053919 +1 1.30845361 +1 -2.21942711 +1
C -8.39462374 +1 2.07083701 +1 -0.04272043 +1
O -9.54121685 +1 1.90209118 +1 0.49342603 +1
O -7.31774755 +1 2.03773333 +1 0.54041264 +1
C -6.71647066 +1 0.04766239 +1 -4.42180072 +1
C -7.71466281 +1 -0.73234983 +1 -3.69941908 +1
C -7.34933445 +1 -0.73635099 +1 -2.30128053 +1
H -8.51718515 +1 -1.31028448 +1 -4.15417429 +1
H -7.83782841 +1 -1.29822497 +1 -1.51246655 +1
C -6.12137243 +1 0.02923450 +1 -2.15419857 +1
C -5.72207060 +1 0.50004363 +1 -3.46167062 +1
C -6.69663146 +1 0.23679901 +1 -5.89486867 +1
O -5.51955372 +1 0.50746293 +1 -6.38408233 +1
O -7.72382940 +1 0.17698286 +1 -6.54645812 +1
H -5.54748889 +1 0.15273503 +1 -1.24474469 +1
H -4.79239102 +1 1.01867545 +1 -3.68266284 +1
Co -1.90843968 +1 2.43601276 +1 -6.26795488 +1
C -2.78652748 +1 3.54466600 +1 -4.84577143 +1
C -1.78639318 +1 4.31892587 +1 -5.56722916 +1
H -0.98446123 +1 4.89657616 +1 -5.11313874 +1
C -2.13398016 +1 4.30049117 +1 -6.97172789 +1
H -1.63421055 +1 4.84583271 +1 -7.76617651 +1
C -3.35592187 +1 3.52495184 +1 -7.11958474 +1
H -3.92647335 +1 3.38707518 +1 -8.02921908 +1
C -3.76668232 +1 3.07524768 +1 -5.80662168 +1
H -4.70092807 +1 2.56505789 +1 -5.58785214 +1
C -2.80373377 +1 3.34328100 +1 -3.36143775 +1
O -3.95024238 +1 3.13905492 +1 -2.83687231 +1
O -1.73213369 +1 3.33615789 +1 -2.76645259 +1
C -1.01338087 +1 1.33426226 +1 -7.68064546 +1
C -2.01814337 +1 0.55220166 +1 -6.96968632 +1
C -1.68132458 +1 0.56689232 +1 -5.56432739 +1
H -2.80792768 +1 -0.03702161 +1 -7.43420828 +1
H -2.18045852 +1 0.00930559 +1 -4.77936344 +1
C -0.46495528 +1 1.34819827 +1 -5.40060911 +1
C -0.04463496 +1 1.80882219 +1 -6.70523680 +1
C -0.96693199 +1 1.50214627 +1 -9.15717777 +1
O 0.20558801 +1 1.82658151 +1 -9.62295567 +1
O -1.97349393 +1 1.38133429 +1 -9.83128150 +1
H 0.08781581 +1 1.48841506 +1 -4.48029676 +1
H 0.88519055 +1 2.33521344 +1 -6.91308313 +1
H 0.10915841 +1 2.33839850 +1 -10.68388688 +1
H -5.60591733 +1 0.99807297 +1 -7.44730173 +1
H -9.40582975 +1 1.29166347 +1 1.67181510 +1
H -3.79992963 +1 2.52397762 +1 -1.65815698 +1
Tv 5.83995910 +1 1.92097188 +1 10.32546340 +1
Tv 9.20951959 +1 -4.48854142 +1 -4.34524197 +1
Tv -2.20514980 +1 -6.87947892 +1 2.30046548 +1