SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:24:58 2021
No. of days remaining = 364
Empirical Formula: C30 H45 N15 O12 Cl3 Co3 = 108 atoms
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
pentakis(Methylisonitrile)-cobalt(i) perchlorate (MINCOP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -233.51901 KCAL/MOL = -977.04354 KJ/MOL
H.o.F. per unit cell = -77.83967 KCAL, for 3 unit cells, unit cell = C10 H15 N5 O4 Cl1 Co1
TOTAL ENERGY = -12627.66489 EV
ELECTRONIC ENERGY = -36511623.51221 EV
CORE-CORE REPULSION = 36498995.84732 EV
VOLUME OF UNIT CELL = 1029.746 CUBIC ANGSTROMS
DENSITY = 1.759 GRAMS/CC
A = 12.049 ANGSTROMS
B = 8.288 ANGSTROMS
C = 11.894 ANGSTROMS
ALPHA = 89.714 DEGREES
BETA = 60.116 DEGREES
GAMMA = 89.660 DEGREES
GRADIENT NORM = 10.82074 = 1.04123 PER ATOM
(SZ) = 0.000000
(S**2) = 1.017627
NO. OF ALPHA ELECTRONS = 180
NO. OF BETA ELECTRONS = 180
IONIZATION POTENTIAL = 6.594585 EV
ALPHA SOMO LUMO (EV) = -6.894 0.363
BETA SOMO LUMO (EV) = -6.595 -0.222
MOLECULAR WEIGHT = 1090.9374
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.33 GPa
Tv( 110) Pressure: 0.09 GPa
Tv( 111) Pressure: 0.32 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 6 MINUTES AND 54.777 SECONDS
COMPUTATION TIME = 6 MINUTES AND 46.204 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
pentakis(Methylisonitrile)-cobalt(i) perchlorate (MINCOP)
Cl 1.35007115 +1 0.54176651 +1 1.82130693 +1
O 9.03472934 +1 1.95378049 +1 -1.35136257 +1
O 8.61025392 +1 3.25117234 +1 1.29267139 +1
O 7.68728742 +1 1.03961655 +1 0.39956624 +1
O 6.84362386 +1 2.86570795 +1 -0.87382743 +1
Cl 8.11638477 +1 2.34893956 +1 -0.22465617 +1
O 1.24543965 +1 -0.64266684 +1 2.67530755 +1
O 1.82077399 +1 1.82038384 +1 2.59871574 +1
O 0.04276613 +1 0.87191589 +1 1.22518406 +1
O 2.30987310 +1 0.28357941 +1 0.72226249 +1
Cl 13.05360784 +1 0.75211494 +1 2.55327839 +1
O 11.81525340 +1 1.38106065 +1 1.95386917 +1
O 14.21261161 +1 1.67155304 +1 3.55387754 +1
O 13.90960776 +1 0.35931349 +1 1.36972737 +1
O 12.62858386 +1 -0.57925568 +1 3.15529968 +1
Co 5.20397893 +1 -2.92047407 +1 -2.44896393 +1
C 5.31175440 +1 -3.56570384 +1 -1.09402721 +1
C 5.89127876 +1 -5.05704819 +1 0.76323491 +1
C 5.86652991 +1 -4.37132544 +1 -3.25112493 +1
C 6.99512463 +1 -6.55569248 +1 -3.94621378 +1
C 6.84586772 +1 -2.22563110 +1 -2.26744330 +1
C 9.07614756 +1 -1.06206447 +1 -1.78975765 +1
N 5.36741644 +1 -3.88083274 +1 0.11247656 +1
N 6.26090931 +1 -5.40018052 +1 -3.62592417 +1
N 7.83345296 +1 -1.65890231 +1 -2.03111959 +1
C 4.64601361 +1 -1.30602187 +1 -1.83021669 +1
C 3.54451928 +1 -3.49387087 +1 -2.70283403 +1
N 4.47908848 +1 -0.18568248 +1 -1.56382980 +1
N 2.41704671 +1 -3.80693834 +1 -2.76421825 +1
C 4.31413251 +1 1.16843689 +1 -1.23169616 +1
C 1.09149448 +1 -4.22741244 +1 -3.00727968 +1
Co 0.73759143 +1 3.42273012 +1 2.63060262 +1
C -0.16637402 +1 4.85524383 +1 2.67300067 +1
C -2.00148489 +1 6.13905342 +1 3.53530479 +1
C -0.77187119 +1 2.51872289 +1 2.81893938 +1
C -3.04499117 +1 1.44397184 +1 3.30258399 +1
C 0.87284220 +1 3.49022036 +1 4.39119451 +1
C 1.23902033 +1 3.82787047 +1 6.90927644 +1
N -0.84097042 +1 5.88750697 +1 2.67240512 +1
N -1.83202574 +1 2.03552937 +1 2.90328393 +1
N 1.03622450 +1 3.70334249 +1 5.52765019 +1
C 2.29091492 +1 4.24352056 +1 2.59962950 +1
C 0.64211293 +1 3.38417645 +1 0.90509336 +1
N 3.37871277 +1 4.65428454 +1 2.75775789 +1
N 0.60813243 +1 3.43760417 +1 -0.26811842 +1
C 4.63854825 +1 5.26328282 +1 2.91430514 +1
C 0.55259280 +1 3.46696826 +1 -1.67595000 +1
Co 2.29535467 +1 -3.36617789 +1 4.21245530 +1
C 3.80393796 +1 -2.98785691 +1 3.60454355 +1
C 5.97947695 +1 -2.12730023 +1 2.49294342 +1
C 1.63529526 +1 -3.06990868 +1 2.58162589 +1
C 1.00231739 +1 -2.41787102 +1 0.17682702 +1
C 2.09744886 +1 -1.65619521 +1 4.67502869 +1
C 1.89573551 +1 0.75290225 +1 5.52849257 +1
N 4.82366083 +1 -2.58489349 +1 3.15997261 +1
N 1.34994405 +1 -2.86623269 +1 1.46500800 +1
N 2.05149904 +1 -0.57244567 +1 5.10230015 +1
C 2.82005044 +1 -3.57426831 +1 5.90636606 +1
C 2.45752825 +1 -5.07426640 +1 3.89465173 +1
N 2.92212665 +1 -3.54417179 +1 7.06933461 +1
N 2.64156160 +1 -6.23153242 +1 3.81495723 +1
C 3.10073805 +1 -3.47889779 +1 8.46146505 +1
C 2.75155449 +1 -7.62862681 +1 3.64337481 +1
H 5.08888783 +1 -5.52751924 +1 1.36237591 +1
H 6.27182448 +1 -5.82258473 +1 0.05926417 +1
H 6.70296720 +1 -4.77664035 +1 1.45566671 +1
H 6.42928375 +1 -7.22744687 +1 -4.62151404 +1
H 7.28352407 +1 -7.08587501 +1 -3.00326270 +1
H 7.96296857 +1 -6.27910646 +1 -4.42950420 +1
H 9.00460123 +1 -0.27967308 +1 -0.99215324 +1
H 9.82505891 +1 -1.85633173 +1 -1.50766379 +1
H 9.47839671 +1 -0.54782377 +1 -2.69479946 +1
H 3.53906282 +1 1.30500788 +1 -0.43723592 +1
H 5.28422609 +1 1.60426822 +1 -0.83105001 +1
H 4.01559400 +1 1.76446816 +1 -2.11793736 +1
H 0.67407425 +1 -4.78170500 +1 -2.14122439 +1
H 1.03426400 +1 -4.89972284 +1 -3.89598859 +1
H 0.42694790 +1 -3.35259959 +1 -3.21162622 +1
H -2.54106808 +1 5.22242233 +1 3.82295409 +1
H -2.69658781 +1 6.80914192 +1 3.00640494 +1
H -1.68579018 +1 6.66496025 +1 4.44912615 +1
H -3.72139052 +1 2.22196381 +1 3.73847570 +1
H -2.86626059 +1 0.71926333 +1 4.13189634 +1
H -3.53068096 +1 0.92157818 +1 2.45642143 +1
H 0.26442593 +1 4.01481254 +1 7.43887116 +1
H 1.62545224 +1 2.86273843 +1 7.35488504 +1
H 1.96544711 +1 4.63739991 +1 7.13949929 +1
H 4.77897930 +1 5.63828908 +1 3.95716620 +1
H 5.45635719 +1 4.55856235 +1 2.67210924 +1
H 4.72986131 +1 6.15831557 +1 2.21828538 +1
H 0.20577155 +1 2.49534071 +1 -2.10158202 +1
H 1.56537488 +1 3.67555857 +1 -2.12875643 +1
H -0.13926798 +1 4.25036292 +1 -2.04419634 +1
H 6.80119277 +1 -2.87401156 +1 2.56135052 +1
H 5.76453773 +1 -1.94078666 +1 1.41643026 +1
H 6.36070891 +1 -1.18529979 +1 2.94577224 +1
H 0.08783712 +1 -1.78337677 +1 0.21007305 +1
H 0.80996739 +1 -3.27184066 +1 -0.50399106 +1
H 1.82707982 +1 -1.78878600 +1 -0.24155311 +1
H 0.81387969 +1 0.98601398 +1 5.74896811 +1
H 2.21930632 +1 1.45660018 +1 4.73109408 +1
H 2.46893170 +1 0.94493712 +1 6.47376108 +1
H 2.22383111 +1 -3.89399815 +1 8.99362332 +1
H 4.01547752 +1 -4.05761829 +1 8.77268743 +1
H 3.23642957 +1 -2.40641263 +1 8.79539176 +1
H 3.77481676 +1 -7.92308621 +1 3.32728368 +1
H 2.53522485 +1 -8.18128942 +1 4.59094363 +1
H 2.04592031 +1 -8.01056448 +1 2.87045926 +1
Tv -10.02979938 +1 -0.08333293 +1 6.67698583 +1
Tv -3.54690749 +1 -5.28752836 +1 -5.30519039 +1
Tv -8.63445455 +1 7.88416408 +1 -2.17791879 +1