SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:31:40 2021
No. of days remaining = 364
Empirical Formula: C24 H48 O12 Hg2 Br4 = 90 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6-dibromo-mercury(II) (POLKEG)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -607.35278 KCAL/MOL = -2541.16405 KJ/MOL
H.o.F. per unit cell = -303.67639 KCAL, for 2 unit cells, unit cell = C12 H24 O6 Hg1 Br2
TOTAL ENERGY = -8088.64456 EV
ELECTRONIC ENERGY = -19487846.24246 EV
CORE-CORE REPULSION = 19479757.59790 EV
VOLUME OF UNIT CELL = 886.626 CUBIC ANGSTROMS
DENSITY = 2.340 GRAMS/CC
A = 14.065 ANGSTROMS
B = 7.802 ANGSTROMS
C = 8.081 ANGSTROMS
ALPHA = 90.335 DEGREES
BETA = 89.817 DEGREES
GAMMA = 89.209 DEGREES
GRADIENT NORM = 7.61364 = 0.80255 PER ATOM
NO. OF FILLED LEVELS = 124
IONIZATION POTENTIAL = 10.076639 EV
HOMO LUMO ENERGIES (EV) = -10.077 -0.371
MOLECULAR WEIGHT = 1249.4320
Pressure required to constrain translation vectors
Tv( 91) Pressure: 0.27 GPa
Tv( 92) Pressure: -0.02 GPa
Tv( 93) Pressure: 0.28 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 4 MINUTES AND 21.346 SECONDS
COMPUTATION TIME = 4 MINUTES AND 19.112 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6-dibromo-mercury(II) (POLKEG)
Hg -0.01871618 +1 -0.00509189 +1 0.02050318 +1
Br -0.78441545 +1 -1.76329062 +1 1.45597464 +1
O -1.26234903 +1 2.06323515 +1 1.51062487 +1
O -2.77504804 +1 0.33164916 +1 -0.21803695 +1
O -1.50248945 +1 -1.32130233 +1 -2.19243527 +1
C -2.65270305 +1 1.77321218 +1 1.62076166 +1
C -3.13348414 +1 1.65421170 +1 0.17139056 +1
C -3.30649714 +1 -0.02249837 +1 -1.49683499 +1
C -2.84407349 +1 -1.46043769 +1 -1.73243987 +1
C -0.87370047 +1 -2.56705565 +1 -2.47309853 +1
C -0.62642266 +1 2.16574576 +1 2.78419225 +1
H -2.79492172 +1 0.82473576 +1 2.17507703 +1
H -3.15528674 +1 2.60232161 +1 2.15056199 +1
H -2.62178605 +1 2.38007651 +1 -0.48768555 +1
H -4.22903582 +1 1.78321485 +1 0.09848127 +1
H -4.41072453 +1 0.03961025 +1 -1.46563429 +1
H -2.90627379 +1 0.66093152 +1 -2.27092887 +1
H -3.45197132 +1 -1.95100101 +1 -2.51315405 +1
H -2.87373620 +1 -2.05699571 +1 -0.80236840 +1
H -0.93733552 +1 -3.24464515 +1 -1.59851127 +1
H -1.36982536 +1 -3.03459003 +1 -3.34110652 +1
H -0.68016236 +1 1.18979633 +1 3.30496562 +1
H -1.12561095 +1 2.94555220 +1 3.38473633 +1
Br 0.74160553 +1 1.72841472 +1 -1.44859432 +1
O 1.20429314 +1 -2.11596650 +1 -1.50574447 +1
O 2.69086943 +1 -0.38938692 +1 0.23826334 +1
O 1.43494657 +1 1.29553565 +1 2.15162750 +1
C 0.57614206 +1 -2.19376352 +1 -2.78472787 +1
C 0.81801674 +1 2.54261442 +1 2.45303513 +1
C 2.59598184 +1 -1.83013016 +1 -1.60401381 +1
C 3.06752418 +1 -1.70659460 +1 -0.15183185 +1
C 3.23990685 +1 -0.01575358 +1 1.50451602 +1
C 2.78628235 +1 1.42703018 +1 1.71988368 +1
H 0.64247002 +1 -1.21130101 +1 -3.29112332 +1
H 1.07383058 +1 -2.96961547 +1 -3.39231855 +1
H 0.87310543 +1 3.22434843 +1 1.58151826 +1
H 1.32962633 +1 3.00290910 +1 3.31586599 +1
H 2.74640043 +1 -0.88458968 +1 -2.16119020 +1
H 3.10079682 +1 -2.66332099 +1 -2.12576551 +1
H 2.56192269 +1 -2.43921565 +1 0.50430258 +1
H 4.16447629 +1 -1.82168453 +1 -0.07497786 +1
H 4.34289290 +1 -0.08043290 +1 1.46450932 +1
H 2.84318221 +1 -0.68366033 +1 2.29451730 +1
H 3.38333464 +1 1.91730601 +1 2.50961499 +1
H 2.83837119 +1 2.02011982 +1 0.78817212 +1
Hg -8.14767137 +1 -0.43276882 +1 0.37189055 +1
Br -7.15077351 +1 1.28148454 +1 -0.97348411 +1
O -8.18676731 +1 -2.34276509 +1 -1.68955095 +1
O -10.12732719 +1 -0.23741065 +1 -1.56727540 +1
O -10.55944132 +1 1.33089535 +1 0.79719671 +1
C -8.94376091 +1 -1.84834064 +1 -2.78991167 +1
C -10.31237143 +1 -1.50111607 +1 -2.19829737 +1
C -11.36598506 +1 0.34295520 +1 -1.15155378 +1
C -10.98960421 +1 1.68029258 +1 -0.51525706 +1
C -10.12414755 +1 2.44774653 +1 1.56296146 +1
C -6.84903908 +1 -2.67573987 +1 -2.06184571 +1
H -8.44330394 +1 -0.95651586 +1 -3.21576317 +1
H -9.02277351 +1 -2.64300173 +1 -3.55421808 +1
H -10.62916625 +1 -2.24280553 +1 -1.44191693 +1
H -11.08321494 +1 -1.41933977 +1 -2.98673108 +1
H -12.01294865 +1 0.49291131 +1 -2.03554422 +1
H -11.86597648 +1 -0.32413404 +1 -0.42279905 +1
H -11.86665974 +1 2.34787218 +1 -0.44601898 +1
H -10.17685263 +1 2.18180945 +1 -1.07177833 +1
H -9.36889110 +1 3.03777446 +1 1.00648044 +1
H -10.99431823 +1 3.08444375 +1 1.79847111 +1
H -6.30847146 +1 -1.75717879 +1 -2.36341231 +1
H -6.86555158 +1 -3.39740909 +1 -2.89728304 +1
Br -9.15126530 +1 -2.11977467 +1 1.74687686 +1
O -8.17450030 +1 1.51694026 +1 2.45097215 +1
O -6.22334374 +1 -0.58162462 +1 2.30327979 +1
O -5.84130626 +1 -2.16425912 +1 -0.02686331 +1
C -9.51859065 +1 1.82553908 +1 2.82216949 +1
C -6.25282971 +1 -3.29007592 +1 -0.79435341 +1
C -7.41661499 +1 1.00703145 +1 3.54351892 +1
C -6.04496426 +1 0.67837336 +1 2.94567249 +1
C -4.98416704 +1 -1.16203320 +1 1.88909424 +1
C -5.36482348 +1 -2.50717386 +1 1.27103844 +1
H -10.04748890 +1 0.89610068 +1 3.10939610 +1
H -9.51300227 +1 2.53732322 +1 3.66617185 +1
H -7.00877091 +1 -3.88353327 +1 -0.24228285 +1
H -5.37583745 +1 -3.92079362 +1 -1.01800274 +1
H -7.91084681 +1 0.10399765 +1 3.95258040 +1
H -7.34305343 +1 1.78604894 +1 4.32388566 +1
H -5.73632469 +1 1.42938825 +1 2.19561785 +1
H -5.27106744 +1 0.59294824 +1 3.73047903 +1
H -4.33310034 +1 -1.30378151 +1 2.77161338 +1
H -4.48899867 +1 -0.50328237 +1 1.14969345 +1
H -4.48176903 +1 -3.16428158 +1 1.17922971 +1
H -6.15286244 +1 -3.01860070 +1 1.85383559 +1
Tv 12.67462826 +1 -1.46564597 +1 5.91756435 +1
Tv 3.46480430 +1 2.35732899 +1 -6.58139755 +1
Tv -0.31416722 +1 7.63562792 +1 2.62555813 +1