SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:29:24 2021
No. of days remaining = 364
Empirical Formula: C24 H52 O14 Br4 Pb2 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6-dibromo-lead(ii) (RUMQEV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -765.63778 KCAL/MOL = -3203.42848 KJ/MOL
H.o.F. per unit cell = -382.81889 KCAL, for 2 unit cells, unit cell = C12 H26 O7 Br2 Pb1
TOTAL ENERGY = -8861.44346 EV
ELECTRONIC ENERGY = -22680369.29972 EV
CORE-CORE REPULSION = 22671507.85626 EV
VOLUME OF UNIT CELL = 992.715 CUBIC ANGSTROMS
DENSITY = 2.172 GRAMS/CC
A = 9.528 ANGSTROMS
B = 8.175 ANGSTROMS
C = 14.545 ANGSTROMS
ALPHA = 90.732 DEGREES
BETA = 103.648 DEGREES
GAMMA = 114.644 DEGREES
GRADIENT NORM = 9.92437 = 1.01290 PER ATOM
NO. OF FILLED LEVELS = 134
IONIZATION POTENTIAL = 9.248939 EV
HOMO LUMO ENERGIES (EV) = -9.249 -1.236
MOLECULAR WEIGHT = 1298.6824
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.12 GPa
Tv( 98) Pressure: 0.22 GPa
Tv( 99) Pressure: 0.41 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 4 MINUTES AND 18.556 SECONDS
COMPUTATION TIME = 4 MINUTES AND 16.029 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6-dibromo-lead(ii) (RUMQEV)
O -5.69119097 +1 5.28385095 +1 3.74166669 +1
Br -1.36637606 +1 8.56325389 +1 -0.79905549 +1
O 1.11200320 +1 5.93361169 +1 0.38168292 +1
C 1.12549666 +1 6.75350746 +1 1.55250561 +1
C 0.94201688 +1 5.81211291 +1 2.74042993 +1
O -0.38080438 +1 5.84821552 +1 3.23765266 +1
C -1.32492361 +1 5.08477157 +1 2.50932768 +1
C -2.39736358 +1 6.07554111 +1 2.03731572 +1
O -2.92449510 +1 5.52511887 +1 0.82468242 +1
C -4.22159889 +1 6.06113960 +1 0.52338624 +1
C 1.88361665 +1 6.49793628 +1 -0.67467163 +1
Br -0.75097152 +1 2.91816089 +1 -1.04947398 +1
O -3.86127006 +1 5.91501888 +1 -1.76964796 +1
C -4.18272149 +1 5.42542895 +1 -3.07518682 +1
C -3.25049985 +1 6.21639859 +1 -3.99009533 +1
O -1.96122811 +1 5.69793972 +1 -3.64890675 +1
C -4.66137603 +1 5.32701985 +1 -0.73595829 +1
O 0.50540451 +1 6.08745468 +1 -2.51843956 +1
C 0.34655987 +1 5.57672401 +1 -3.85131396 +1
C -0.88745283 +1 6.29721240 +1 -4.38158596 +1
C 1.68298980 +1 5.57678209 +1 -1.87099756 +1
Pb -1.49368772 +1 5.74101618 +1 -1.25428190 +1
O 3.21920685 +1 6.25558008 +1 -5.34892865 +1
Pb -3.80569929 +1 -0.05606531 +1 4.05647882 +1
Br -4.87495030 +1 -2.28684993 +1 2.49826194 +1
O -2.68401737 +1 -2.40735257 +1 5.54006378 +1
C -3.86830614 +1 -2.80183972 +1 6.22511031 +1
C -4.37891991 +1 -1.53860292 +1 6.90637839 +1
O -5.14811915 +1 -0.86842949 +1 5.89513944 +1
C -5.95988284 +1 0.18003314 +1 6.44737673 +1
C -6.69788592 +1 0.75665627 +1 5.24425714 +1
O -5.66308428 +1 1.43881655 +1 4.52959789 +1
C -6.13217254 +1 2.18962876 +1 3.40246585 +1
C -2.09818970 +1 -3.48486903 +1 4.80964520 +1
Br -1.94386115 +1 1.27499063 +1 5.75742036 +1
O -4.17888371 +1 1.58852038 +1 2.30326584 +1
C -2.96676908 +1 1.89059951 +1 1.60349371 +1
C -2.46269136 +1 0.52611463 +1 1.14976304 +1
O -1.90788221 +1 -0.05697960 +1 2.33425032 +1
C -4.84617370 +1 2.75463628 +1 2.80949816 +1
O -0.16850079 +1 -2.84076257 +1 3.49776216 +1
C -0.21627786 +1 -1.45742090 +1 3.19795012 +1
C -1.22084925 +1 -1.28159782 +1 2.05296643 +1
C -0.59540593 +1 -3.20508159 +1 4.79336603 +1
H -5.43988045 +1 6.14408929 +1 4.07377602 +1
H -6.45122724 +1 5.45934891 +1 3.16944235 +1
H 2.08288471 +1 7.30119474 +1 1.64056536 +1
H 0.30086059 +1 7.48288461 +1 1.46440740 +1
H 1.25035823 +1 4.77796408 +1 2.50344282 +1
H 1.51585296 +1 6.16576698 +1 3.62237814 +1
H -0.87271343 +1 4.53070830 +1 1.66975269 +1
H -1.72456405 +1 4.36140285 +1 3.24566798 +1
H -1.96451562 +1 7.06811776 +1 1.81655184 +1
H -3.20540424 +1 6.17762532 +1 2.78384490 +1
H -4.14525983 +1 7.15397657 +1 0.36924831 +1
H -4.90527685 +1 5.85664985 +1 1.37138029 +1
H 2.94552478 +1 6.53714870 +1 -0.36384131 +1
H 1.53286384 +1 7.52517972 +1 -0.89475356 +1
H -3.99619981 +1 4.33473812 +1 -3.11816863 +1
H -5.24772729 +1 5.63904619 +1 -3.28193211 +1
H -3.44571084 +1 6.01677278 +1 -5.05922265 +1
H -3.28966940 +1 7.30906374 +1 -3.80190428 +1
H -4.46610904 +1 4.24101634 +1 -0.68460269 +1
H -5.72879085 +1 5.51173238 +1 -0.96846493 +1
H 1.25076166 +1 5.82771059 +1 -4.44416022 +1
H 0.21550275 +1 4.47669223 +1 -3.82088485 +1
H -1.03353246 +1 6.09690039 +1 -5.46037597 +1
H -0.86611225 +1 7.38614883 +1 -4.19264454 +1
H 2.53075335 +1 5.63670783 +1 -2.58127284 +1
H 1.51745444 +1 4.52525115 +1 -1.58141240 +1
H 3.55223215 +1 7.02036430 +1 -4.86512298 +1
H 3.71851332 +1 5.51262729 +1 -4.98882966 +1
H -3.61334894 +1 -3.58578430 +1 6.96388558 +1
H -4.60490642 +1 -3.19998668 +1 5.50285132 +1
H -3.56528514 +1 -0.87307578 +1 7.24515973 +1
H -5.04820568 +1 -1.77788392 +1 7.75708321 +1
H -5.31315977 +1 0.93301979 +1 6.94304835 +1
H -6.65831937 +1 -0.26524247 +1 7.18540761 +1
H -7.14923686 +1 -0.01580375 +1 4.59605163 +1
H -7.47034128 +1 1.48316526 +1 5.55900474 +1
H -6.67736338 +1 1.53102485 +1 2.70061540 +1
H -6.79619077 +1 2.99711337 +1 3.76631132 +1
H -2.32129125 +1 -4.45574518 +1 5.28750362 +1
H -2.53309731 +1 -3.48187964 +1 3.79328547 +1
H -2.26034927 +1 2.39761580 +1 2.28517628 +1
H -3.20719727 +1 2.55128590 +1 0.74882249 +1
H -1.67782759 +1 0.61326607 +1 0.37549852 +1
H -3.27710069 +1 -0.11955849 +1 0.77095535 +1
H -4.21196970 +1 3.25072257 +1 3.57023954 +1
H -5.04176594 +1 3.45509052 +1 1.97791485 +1
H 0.81708168 +1 -1.22044056 +1 2.88057361 +1
H -0.47918676 +1 -0.83571593 +1 4.07079976 +1
H -0.70916222 +1 -1.21088332 +1 1.07371221 +1
H -1.96001633 +1 -2.10171409 +1 2.02612395 +1
H -0.00158744 +1 -4.12424040 +1 4.97118937 +1
H -0.30984213 +1 -2.45093532 +1 5.55117819 +1
Tv 6.32256743 +1 -5.48142112 +1 -4.55624348 +1
Tv -5.67299206 +1 3.38477996 +1 -4.81582905 +1
Tv -9.74375554 +1 -9.51650109 +1 5.10501360 +1