SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:35:30 2021
No. of days remaining = 364
Empirical Formula: C24 H48 O12 Pb2 I4 = 90 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-crown-6-diiodo-lead(II) (TOJPIR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -617.54459 KCAL/MOL = -2583.80656 KJ/MOL
H.o.F. per unit cell = -308.77229 KCAL, for 2 unit cells, unit cell = C12 H24 O6 Pb1 I2
TOTAL ENERGY = -8220.55648 EV
ELECTRONIC ENERGY = -17956407.08579 EV
CORE-CORE REPULSION = 17948186.52932 EV
VOLUME OF UNIT CELL = 922.662 CUBIC ANGSTROMS
DENSITY = 2.611 GRAMS/CC
A = 8.067 ANGSTROMS
B = 10.773 ANGSTROMS
C = 10.646 ANGSTROMS
ALPHA = 90.466 DEGREES
BETA = 86.271 DEGREES
GAMMA = 88.239 DEGREES
GRADIENT NORM = 10.43615 = 1.10007 PER ATOM
NO. OF FILLED LEVELS = 126
IONIZATION POTENTIAL = 8.829926 EV
HOMO LUMO ENERGIES (EV) = -8.830 -1.485
MOLECULAR WEIGHT = 1450.6540
Pressure required to constrain translation vectors
Tv( 91) Pressure: -0.01 GPa
Tv( 92) Pressure: 0.29 GPa
Tv( 93) Pressure: 0.53 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 4 MINUTES AND 43.409 SECONDS
COMPUTATION TIME = 4 MINUTES AND 41.313 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-crown-6-diiodo-lead(II) (TOJPIR)
Pb 0.21133467 +1 0.01514892 +1 0.35195831 +1
I -0.54064985 +1 -2.54232911 +1 1.92550960 +1
O 1.98205990 +1 0.63225152 +1 1.97399146 +1
C 3.31735481 +1 0.39861446 +1 1.51338604 +1
C 3.28080351 +1 -1.03171791 +1 1.00059991 +1
O 2.48987160 +1 -0.93214355 +1 -0.18730977 +1
C 2.56947844 +1 -2.11549418 +1 -0.98831353 +1
C 1.78056762 +1 -1.76895561 +1 -2.24337138 +1
O 0.43574720 +1 -1.94182718 +1 -1.81495041 +1
C -0.49025520 +1 -1.97573211 +1 -2.89115508 +1
C 1.81326387 +1 1.97172293 +1 2.45316299 +1
I 0.53497871 +1 2.38505900 +1 -1.55361631 +1
O -2.06160226 +1 -0.68745859 +1 -1.79101227 +1
C -3.35594860 +1 -0.47029707 +1 -1.24924123 +1
C -3.27440619 +1 0.95094078 +1 -0.70038916 +1
O -2.60138931 +1 0.79730681 +1 0.54549179 +1
C -1.84916492 +1 -2.03095876 +1 -2.19890272 +1
O -0.46258942 +1 1.69744752 +1 2.10363955 +1
C -1.81408374 +1 1.59509619 +1 2.56589643 +1
C -2.60788372 +1 1.98639593 +1 1.32631935 +1
C 0.46700249 +1 1.91802241 +1 3.15971595 +1
Pb -3.81237620 +1 -1.74436335 +1 8.26014469 +1
I -3.05886098 +1 0.54870810 +1 6.33130637 +1
O -5.64577161 +1 -0.38478552 +1 9.26129728 +1
C -6.96671446 +1 -0.79180350 +1 8.89137588 +1
C -6.90255579 +1 -0.81472240 +1 7.37174661 +1
O -6.10144000 +1 -1.96379776 +1 7.09454645 +1
C -6.15344508 +1 -2.33428771 +1 5.71378243 +1
C -5.38931202 +1 -3.64897838 +1 5.65618687 +1
O -4.03139515 +1 -3.22570715 +1 5.64946502 +1
C -3.13468891 +1 -4.27361312 +1 5.31626996 +1
C -5.47660260 +1 -0.28882570 +1 10.67788306 +1
I -4.26084791 +1 -4.33147573 +1 9.82170955 +1
O -1.47235250 +1 -3.71715460 +1 6.79462123 +1
C -0.30239248 +1 -3.03000330 +1 7.20142088 +1
C -0.43309984 +1 -3.02188518 +1 8.72211328 +1
O -1.16535946 +1 -1.82994236 +1 9.00561817 +1
C -1.75473006 +1 -3.62537537 +1 5.40841233 +1
O -3.19940469 +1 -0.61076981 +1 10.39971245 +1
C -1.84290810 +1 -0.14769576 +1 10.44860991 +1
C -1.05002876 +1 -1.44223181 +1 10.37292981 +1
C -4.12422024 +1 0.39615450 +1 10.80289535 +1
H 4.01370581 +1 0.51514318 +1 2.36580298 +1
H 3.56582220 +1 1.12450889 +1 0.71306858 +1
H 4.29645461 +1 -1.39030688 +1 0.74880142 +1
H 2.79681987 +1 -1.73028257 +1 1.70672113 +1
H 3.63015836 +1 -2.32604971 +1 -1.21757164 +1
H 2.11379241 +1 -2.96110338 +1 -0.43459736 +1
H 1.92788217 +1 -0.72091339 +1 -2.56823748 +1
H 2.02828466 +1 -2.44524516 +1 -3.08027410 +1
H -0.37559187 +1 -1.06556897 +1 -3.50841645 +1
H -0.31083167 +1 -2.88033752 +1 -3.49826997 +1
H 2.63484179 +1 2.23357793 +1 3.14652406 +1
H 1.81981899 +1 2.66891663 +1 1.59316318 +1
H -3.56606997 +1 -1.21004084 +1 -0.45483246 +1
H -4.11109730 +1 -0.55941226 +1 -2.05152575 +1
H -2.67876532 +1 1.61095303 +1 -1.35685552 +1
H -4.27610307 +1 1.38371448 +1 -0.54186594 +1
H -1.82938382 +1 -2.68343266 +1 -1.30506044 +1
H -2.65080317 +1 -2.35855907 +1 -2.88444280 +1
H -1.99977411 +1 2.28316446 +1 3.40877798 +1
H -1.99345541 +1 0.55322702 +1 2.89072199 +1
H -2.11058886 +1 2.80704014 +1 0.76502034 +1
H -3.64256137 +1 2.28624443 +1 1.56742927 +1
H 0.23425854 +1 2.88600369 +1 3.64466232 +1
H 0.39780183 +1 1.09094153 +1 3.88828984 +1
H -7.18614633 +1 -1.78736217 +1 9.32390948 +1
H -7.69558896 +1 -0.04681443 +1 9.26441538 +1
H -6.40759767 +1 0.08191147 +1 6.95475636 +1
H -7.90753029 +1 -0.93211241 +1 6.92692134 +1
H -5.66927836 +1 -1.54562609 +1 5.10242562 +1
H -7.21035926 +1 -2.46378613 +1 5.41645877 +1
H -5.63537206 +1 -4.22411565 +1 4.74573341 +1
H -5.56808614 +1 -4.28681135 +1 6.54288364 +1
H -3.35087527 +1 -4.63111647 +1 4.29098996 +1
H -3.25013955 +1 -5.10600441 +1 6.03685627 +1
H -5.48304363 +1 -1.30758487 +1 11.11259227 +1
H -6.29564290 +1 0.30594172 +1 11.12290455 +1
H 0.58731493 +1 -3.59083986 +1 6.86070361 +1
H -0.27951975 +1 -2.00696508 +1 6.78049821 +1
H 0.55213936 +1 -2.99608731 +1 9.21576125 +1
H -1.01580808 +1 -3.88706140 +1 9.09265727 +1
H -0.98866511 +1 -4.17629783 +1 4.83457163 +1
H -1.77168146 +1 -2.56800259 +1 5.08316865 +1
H -1.66366565 +1 0.52678675 +1 9.59141179 +1
H -1.65583374 +1 0.39350525 +1 11.39475408 +1
H 0.01278326 +1 -1.28982582 +1 10.63405323 +1
H -1.48209982 +1 -2.23346912 +1 11.02227786 +1
H -4.01937771 +1 1.27799941 +1 10.14446512 +1
H -3.90942665 +1 0.68059009 +1 11.85561863 +1
Tv 7.92114393 +1 1.26775838 +1 -0.84869524 +1
Tv 0.38550402 +1 -6.19576171 +1 -8.80419781 +1
Tv -1.32877452 +1 8.66027796 +1 -6.04675237 +1