SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:17:05 2021
No. of days remaining = 365
Empirical Formula: C24 H48 O28 Ba2 Cl4 = 106 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-bis(perchlorato)-barium (MIFNUL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -978.35422 KCAL/MOL = -4093.43408 KJ/MOL
H.o.F. per unit cell = -489.17711 KCAL, for 2 unit cells, unit cell = C12 H24 O14 Ba1 Cl2
TOTAL ENERGY = -12951.98639 EV
ELECTRONIC ENERGY = -39209496.25674 EV
CORE-CORE REPULSION = 39196544.27035 EV
VOLUME OF UNIT CELL = 1033.839 CUBIC ANGSTROMS
DENSITY = 1.929 GRAMS/CC
A = 11.048 ANGSTROMS
B = 11.967 ANGSTROMS
C = 7.985 ANGSTROMS
ALPHA = 86.712 DEGREES
BETA = 99.841 DEGREES
GAMMA = 95.849 DEGREES
GRADIENT NORM = 7.85586 = 0.76303 PER ATOM
NO. OF FILLED LEVELS = 172
IONIZATION POTENTIAL = 9.615701 EV
HOMO LUMO ENERGIES (EV) = -9.616 -1.768
MOLECULAR WEIGHT = 1201.0984
Pressure required to constrain translation vectors
Tv( 107) Pressure: 0.10 GPa
Tv( 108) Pressure: 0.05 GPa
Tv( 109) Pressure: -0.05 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 7 MINUTES AND 51.906 SECONDS
COMPUTATION TIME = 7 MINUTES AND 41.990 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-bis(perchlorato)-barium (MIFNUL)
Ba -0.13181497 +1 0.05100095 +1 0.07414623 +1
Cl 3.84218196 +1 -0.53962144 +1 -0.44965422 +1
H -0.22421113 +1 4.70854754 +1 0.45666781 +1
H -1.33698834 +1 3.34156889 +1 0.04792752 +1
H 1.50436896 +1 3.51267248 +1 -1.19569812 +1
H 0.10348019 +1 4.36262926 +1 -1.98173363 +1
O 0.45825295 +1 2.77543545 +1 0.89439681 +1
C -0.27935264 +1 3.67242496 +1 0.06673864 +1
C 0.40098924 +1 3.54590670 +1 -1.30062750 +1
O -0.07652389 +1 2.31836606 +1 -1.85738816 +1
C 0.76507227 +1 1.78848516 +1 -2.88734339 +1
C -0.01625857 +1 0.61008256 +1 -3.47056074 +1
O 0.35467209 +1 -0.48869394 +1 -2.63517393 +1
C -0.47348084 +1 -1.64780682 +1 -2.77326784 +1
C 0.22798230 +1 2.87668134 +1 2.30299709 +1
Cl -4.18621246 +1 0.26565552 +1 0.34456364 +1
O -4.67798749 +1 -0.92534560 +1 1.02314720 +1
O -2.81912180 +1 -0.05437597 +1 -0.10080652 +1
O -4.95452945 +1 0.57650363 +1 -0.84221803 +1
O -4.04099295 +1 1.39177046 +1 1.23960697 +1
O -0.31745238 +1 -2.74096165 +1 -0.72850411 +1
C 0.31047410 +1 -3.61613394 +1 0.21048075 +1
C -0.53419412 +1 -3.44662554 +1 1.47524397 +1
O -0.07733121 +1 -2.22447279 +1 2.06156397 +1
C -1.03963732 +1 -1.56802770 +1 2.88826674 +1
C -0.24297740 +1 -0.50178379 +1 3.64780793 +1
O -0.38236005 +1 0.67248169 +1 2.84566590 +1
C 0.75428274 +1 1.54098989 +1 2.83378638 +1
C 0.28433395 +1 -2.74454599 +1 -2.02501996 +1
Ba -3.77092189 +1 -7.40066651 +1 1.83764744 +1
Cl 3.13805733 +1 -6.59560737 +1 -0.05899569 +1
O 3.56000478 +1 -7.36154630 +1 1.09805098 +1
O 4.25469745 +1 -6.70023218 +1 -1.01130659 +1
O 2.90924365 +1 -5.19522686 +1 0.20585395 +1
O 1.99730140 +1 -7.22931529 +1 -0.72011670 +1
O -4.27201212 +1 -5.36599300 +1 3.76473532 +1
C -3.56537474 +1 -5.78578057 +1 4.93460079 +1
C -4.32945976 +1 -7.01265904 +1 5.42269363 +1
O -3.81182056 +1 -8.11108244 +1 4.65978643 +1
C -4.61744109 +1 -9.28763001 +1 4.76145452 +1
C -3.81962478 +1 -10.37614928 +1 4.04671645 +1
O -4.05966451 +1 -10.16158614 +1 2.65381527 +1
C -3.10715612 +1 -10.82111879 +1 1.81040183 +1
C -3.91310113 +1 -4.05970638 +1 3.30573587 +1
Cl 0.00882569 +1 -7.54592851 +1 0.71146947 +1
O -0.58476761 +1 -6.96714829 +1 -0.47662692 +1
O -1.08303843 +1 -7.56945377 +1 1.70099154 +1
O 0.47196065 +1 -8.90608490 +1 0.55062023 +1
O 1.04328823 +1 -6.67835574 +1 1.26977526 +1
O -3.37012075 +1 -9.49657258 +1 -0.08456858 +1
C -4.05175998 +1 -9.12583993 +1 -1.28652530 +1
C -3.32686496 +1 -7.86446736 +1 -1.75648227 +1
O -3.91198847 +1 -6.81760491 +1 -0.97620246 +1
C -3.29955670 +1 -5.53431436 +1 -1.12120903 +1
C -4.21286075 +1 -4.61236348 +1 -0.31172051 +1
O -3.68652488 +1 -4.59901846 +1 1.01926204 +1
C -4.57927868 +1 -3.94975436 +1 1.93992983 +1
C -3.71196879 +1 -10.79224959 +1 0.40992767 +1
O 2.57247371 +1 -0.13411786 +1 0.17754153 +1
O 3.56634898 +1 -1.75517033 +1 -1.17672973 +1
O 4.22033642 +1 0.55458568 +1 -1.33915540 +1
O 4.79295867 +1 -0.71051767 +1 0.63088283 +1
H 1.71449472 +1 1.45458621 +1 -2.41373188 +1
H 0.97004498 +1 2.56142760 +1 -3.65043178 +1
H 0.28702594 +1 0.36605711 +1 -4.50934084 +1
H -1.11240518 +1 0.77024640 +1 -3.41961819 +1
H -0.63003544 +1 -1.88501389 +1 -3.83862125 +1
H -1.44684956 +1 -1.41238495 +1 -2.28452817 +1
H 0.79581191 +1 3.73880019 +1 2.69720357 +1
H -0.84752020 +1 3.01798563 +1 2.51291738 +1
H 1.36578727 +1 -3.30275313 +1 0.35326420 +1
H 0.28604170 +1 -4.65403196 +1 -0.17124791 +1
H -0.35187910 +1 -4.25630937 +1 2.20450218 +1
H -1.61411569 +1 -3.38475430 +1 1.23065861 +1
H -1.53522595 +1 -2.28243061 +1 3.57128289 +1
H -1.79097127 +1 -1.10694048 +1 2.20417513 +1
H 0.82169341 +1 -0.78869428 +1 3.76593337 +1
H -0.67675899 +1 -0.25959247 +1 4.63670023 +1
H 1.48859514 +1 1.07852402 +1 2.12400359 +1
H 1.19370338 +1 1.63159948 +1 3.84400807 +1
H 1.36404907 +1 -2.50029826 +1 -1.91223243 +1
H 0.15611013 +1 -3.73658078 +1 -2.49146949 +1
H -2.53108547 +1 -6.02627028 +1 4.62070593 +1
H -3.56560907 +1 -4.97917784 +1 5.69214115 +1
H -4.14125939 +1 -7.22028635 +1 6.49610830 +1
H -5.41746921 +1 -6.91230439 +1 5.23088959 +1
H -4.78329450 +1 -9.54190256 +1 5.82373730 +1
H -5.58936658 +1 -9.08143556 +1 4.26225531 +1
H -2.73345112 +1 -10.29605110 +1 4.25883927 +1
H -4.18464244 +1 -11.38833139 +1 4.30115088 +1
H -2.16598713 +1 -10.22986954 +1 1.86461999 +1
H -2.93563464 +1 -11.85910589 +1 2.16367114 +1
H -2.81267162 +1 -3.97665441 +1 3.25959296 +1
H -4.30804722 +1 -3.31272550 +1 4.02298101 +1
H -3.99063219 +1 -9.94400162 +1 -2.02703468 +1
H -5.10845043 +1 -8.92955182 +1 -1.02423157 +1
H -2.23794263 +1 -7.91567796 +1 -1.55165469 +1
H -3.50640935 +1 -7.65676056 +1 -2.82844858 +1
H -2.26949733 +1 -5.58294110 +1 -0.70935433 +1
H -3.26423102 +1 -5.25209145 +1 -2.18722366 +1
H -4.21928736 +1 -3.58065644 +1 -0.69838336 +1
H -5.25115379 +1 -5.01620860 +1 -0.27466685 +1
H -4.71929488 +1 -2.89417694 +1 1.63146338 +1
H -5.55674649 +1 -4.48016629 +1 1.91649414 +1
H -3.26078569 +1 -11.55768827 +1 -0.25244661 +1
H -4.80982645 +1 -10.91225507 +1 0.41009577 +1
Tv 10.68186440 +1 0.11683945 +1 -2.81754084 +1
Tv 0.05968321 +1 10.65335767 +1 5.45007306 +1
Tv -3.11833233 +1 3.76244547 +1 -6.31494328 +1