SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:28:38 2021
No. of days remaining = 364
Empirical Formula: C24 H58 O18 Mo2 Cl8 = 110 atoms
MERS=(1,1,1) MS=1 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1246.55635 KCAL/MOL = -5215.59177 KJ/MOL
H.o.F. per unit cell = -623.27818 KCAL, for 2 unit cells, unit cell = C12 H29 O9 Mo1 Cl4
TOTAL ENERGY = -11596.20504 EV
ELECTRONIC ENERGY = -37348442.09913 EV
CORE-CORE REPULSION = 37336845.89410 EV
VOLUME OF UNIT CELL = 966.087 CUBIC ANGSTROMS
DENSITY = 1.908 GRAMS/CC
A = 11.225 ANGSTROMS
B = 9.925 ANGSTROMS
C = 9.903 ANGSTROMS
ALPHA = 106.992 DEGREES
BETA = 110.119 DEGREES
GAMMA = 72.569 DEGREES
GRADIENT NORM = 13.38705 = 1.27640 PER ATOM
(SZ) = 1.000000
(S**2) = 2.009767
NO. OF ALPHA ELECTRONS = 166
NO. OF BETA ELECTRONS = 164
IONIZATION POTENTIAL = 8.510324 EV
ALPHA SOMO LUMO (EV) = -8.510 -0.583
BETA SOMO LUMO (EV) = -10.158 -0.908
MOLECULAR WEIGHT = 1110.2154
Pressure required to constrain translation vectors
Tv( 111) Pressure: 0.59 GPa
Tv( 112) Pressure: 0.59 GPa
Tv( 113) Pressure: 0.16 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 10 MINUTES AND 57.726 SECONDS
COMPUTATION TIME = 10 MINUTES AND 52.971 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) MS=1 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6 hydroxonium clathrate aqua-oxo-tetrachloro-molybdenum (JOKGOF01)
Mo -0.05624201 +1 -0.52632155 +1 -0.04040201 +1
Cl 2.33604358 +1 -0.40164024 +1 -0.09830237 +1
Cl -0.27463687 +1 1.86879338 +1 -0.08244394 +1
Cl 0.25428409 +1 -2.76648886 +1 -0.77193106 +1
Cl -2.24957499 +1 -0.57391305 +1 -0.97078276 +1
O -0.24681094 +1 -0.75627853 +1 1.60512368 +1
O 0.31077867 +1 -0.06376673 +1 -2.20897013 +1
Mo -2.32281233 +1 -2.32510393 +1 4.32016068 +1
Cl -4.72257194 +1 -2.38023223 +1 4.52740614 +1
Cl -2.24098442 +1 -4.73038565 +1 4.22402755 +1
Cl -2.47270439 +1 -0.10311596 +1 5.10319894 +1
Cl -0.05550558 +1 -2.40843306 +1 5.02805746 +1
O -2.24212573 +1 -2.05750057 +1 2.67123021 +1
O -2.54490520 +1 -2.86401694 +1 6.47177881 +1
O -2.96957047 +1 -2.92601832 +1 -4.16099026 +1
O -6.26755026 +1 -5.32233732 +1 -0.16517148 +1
O -0.95590111 +1 -0.91168713 +1 -4.41197445 +1
O -0.34697007 +1 -3.42752717 +1 -4.04231032 +1
O -1.78419447 +1 -5.71612654 +1 -4.75892578 +1
O -4.16648351 +1 -4.88012667 +1 -3.04354214 +1
O -5.40962591 +1 -2.41174746 +1 -3.38933591 +1
O -3.76636329 +1 -0.43105939 +1 -4.23725898 +1
C 0.10645957 +1 -1.46803597 +1 -5.18539682 +1
C 0.72257972 +1 -2.53048715 +1 -4.27672792 +1
C 0.00180105 +1 -4.69168903 +1 -3.50015134 +1
C -0.38425193 +1 -5.71548683 +1 -4.56508300 +1
C -2.52074519 +1 -6.37356348 +1 -3.73793604 +1
C -3.96193696 +1 -5.94531023 +1 -3.98711053 +1
C -5.54043447 +1 -4.59991053 +1 -2.77590269 +1
C -6.09494283 +1 -3.59306154 +1 -3.77326171 +1
C -5.92393756 +1 -1.20765955 +1 -3.93289064 +1
C -4.91868953 +1 -0.16907571 +1 -3.43276063 +1
C -2.74776220 +1 0.55970524 +1 -4.14923012 +1
C -1.68511336 +1 0.08424850 +1 -5.13030181 +1
O -8.22377805 +1 -7.65707108 +1 0.92144806 +1
O -8.75845531 +1 -5.24619674 +1 0.43335666 +1
O -7.09988685 +1 -3.06433340 +1 0.99398484 +1
O -4.50263315 +1 -3.23628316 +1 -0.17056788 +1
O -3.72403409 +1 -5.78735869 +1 0.09529317 +1
O -5.56341158 +1 -7.83301744 +1 0.55520962 +1
C -9.31875408 +1 -7.12431338 +1 1.66082133 +1
C -9.89028677 +1 -6.04391130 +1 0.73776394 +1
C -9.02423930 +1 -3.96174044 +1 -0.09896261 +1
C -8.52820740 +1 -2.97788514 +1 0.95071991 +1
C -6.45835488 +1 -2.04299542 +1 0.21570837 +1
C -4.98872897 +1 -2.14669106 +1 0.59911460 +1
C -3.13826250 +1 -3.53894088 +1 0.04685810 +1
C -3.09160249 +1 -4.79614774 +1 0.90869540 +1
C -3.35047718 +1 -7.12559777 +1 0.44173457 +1
C -4.39402652 +1 -8.00378245 +1 -0.23425022 +1
C -6.36277609 +1 -9.00355301 +1 0.66327370 +1
C -7.45200700 +1 -8.60745386 +1 1.65241082 +1
H 0.83049139 +1 -0.67231570 +1 -5.44229497 +1
H -0.31229763 +1 -1.91594094 +1 -6.10735952 +1
H 1.05870254 +1 -2.12233634 +1 -3.30401539 +1
H 1.56059738 +1 -3.04989591 +1 -4.77885781 +1
H -0.60504651 +1 -4.77178696 +1 -2.57747417 +1
H 1.06908781 +1 -4.75422133 +1 -3.23058511 +1
H -0.00714616 +1 -6.72797843 +1 -4.33299767 +1
H -0.01712236 +1 -5.41074383 +1 -5.56723543 +1
H -2.17301657 +1 -6.07590233 +1 -2.72843035 +1
H -2.38423600 +1 -7.46422005 +1 -3.84174193 +1
H -4.67949839 +1 -6.75975322 +1 -3.77961376 +1
H -4.12470367 +1 -5.55931458 +1 -5.01057311 +1
H -5.46519878 +1 -4.13582088 +1 -1.76562623 +1
H -6.13303024 +1 -5.52857550 +1 -2.72134012 +1
H -7.18976323 +1 -3.47260935 +1 -3.65235181 +1
H -5.86284678 +1 -3.83374881 +1 -4.82549758 +1
H -6.93840680 +1 -1.02015994 +1 -3.53622097 +1
H -5.94883250 +1 -1.27182904 +1 -5.03487142 +1
H -4.65904268 +1 -0.31800385 +1 -2.36758232 +1
H -5.26976404 +1 0.86198125 +1 -3.60553225 +1
H -2.36950538 +1 0.62535617 +1 -3.11491315 +1
H -3.17227340 +1 1.53556018 +1 -4.45389655 +1
H -1.01375689 +1 0.90544268 +1 -5.44493247 +1
H -2.14075160 +1 -0.38211864 +1 -6.02821486 +1
H -8.94144628 +1 -6.68645104 +1 2.60357043 +1
H -10.04371659 +1 -7.92597199 +1 1.88197873 +1
H -10.67071030 +1 -5.45649246 +1 1.25320256 +1
H -10.28012086 +1 -6.45831851 +1 -0.21205960 +1
H -10.08398572 +1 -3.80770259 +1 -0.36406242 +1
H -8.42380413 +1 -3.91615226 +1 -1.03200450 +1
H -8.82909419 +1 -3.27550999 +1 1.97566752 +1
H -8.86649026 +1 -1.94147263 +1 0.76777658 +1
H -6.87998317 +1 -1.05810028 +1 0.49043645 +1
H -6.63636587 +1 -2.23342931 +1 -0.86075406 +1
H -4.84327633 +1 -2.36116684 +1 1.67445351 +1
H -4.44240532 +1 -1.22140577 +1 0.32509905 +1
H -2.57779977 +1 -2.71219266 +1 0.52653739 +1
H -2.73599367 +1 -3.71187294 +1 -0.96989756 +1
H -3.67052713 +1 -4.69053367 +1 1.84366670 +1
H -2.05208973 +1 -5.09464446 +1 1.14125483 +1
H -3.34605627 +1 -7.25145114 +1 1.53803613 +1
H -2.33719119 +1 -7.29428341 +1 0.02560709 +1
H -4.06005717 +1 -9.05636415 +1 -0.26604303 +1
H -4.63303882 +1 -7.66268380 +1 -1.25982348 +1
H -5.75502471 +1 -9.84367960 +1 1.05027094 +1
H -6.77043595 +1 -9.25093940 +1 -0.33408077 +1
H -7.03495675 +1 -8.11974530 +1 2.55608587 +1
H -8.07141613 +1 -9.46403435 +1 1.97200511 +1
H 0.54180896 +1 0.85064664 +1 -2.47731129 +1
H -0.20204986 +1 -0.43734276 +1 -2.98396273 +1
H -2.10596761 +1 -2.45449000 +1 7.28095117 +1
H -2.80988250 +1 -3.76302171 +1 6.74906520 +1
H -3.29873737 +1 -1.95108361 +1 -3.95236286 +1
H -1.97538761 +1 -2.97397647 +1 -3.94429393 +1
H -3.51038077 +1 -3.66406695 +1 -3.56945449 +1
H -6.58195997 +1 -4.44855885 +1 0.35641472 +1
H -5.21916982 +1 -5.51341272 +1 0.03582180 +1
H -6.79521387 +1 -6.10551751 +1 0.20894148 +1
Tv 5.31625219 +1 4.79088919 +1 -8.64789815 +1
Tv 9.74063985 +1 -1.24975821 +1 1.43659134 +1
Tv -3.00565127 +1 6.92446336 +1 6.40984660 +1