SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:31:41 2021
No. of days remaining = 364
Empirical Formula: C12 H24 O6 Hg Cl2 = 45 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6-dichloro-mercury(II) (CESZOP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -336.29447 KCAL/MOL = -1407.05607 KJ/MOL
H.o.F. per unit cell = -336.29447 KCAL, for 1 unit cells, unit cell = C12 H24 O6 HgCl2
TOTAL ENERGY = -4133.74712 EV
ELECTRONIC ENERGY = -10699066.81583 EV
CORE-CORE REPULSION = 10694933.06871 EV
VOLUME OF UNIT CELL = 396.598 CUBIC ANGSTROMS
DENSITY = 2.243 GRAMS/CC
A = 7.312 ANGSTROMS
B = 7.467 ANGSTROMS
C = 7.393 ANGSTROMS
ALPHA = 94.307 DEGREES
BETA = 83.507 DEGREES
GAMMA = 83.110 DEGREES
GRADIENT NORM = 10.25700 = 1.52902 PER ATOM
NO. OF FILLED LEVELS = 62
IONIZATION POTENTIAL = 10.518781 EV
HOMO LUMO ENERGIES (EV) = -10.519 -0.617
MOLECULAR WEIGHT = 535.8140
Pressure required to constrain translation vectors
Tv( 46) Pressure: 0.00 GPa
Tv( 47) Pressure: -0.10 GPa
Tv( 48) Pressure: 0.90 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 2 MINUTES AND 19.260 SECONDS
COMPUTATION TIME = 2 MINUTES AND 18.316 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6-dichloro-mercury(II) (CESZOP)
Hg 0.00492985 +1 -0.00700312 +1 -0.00748047 +1
Cl 1.35291121 +1 -0.68978360 +1 -1.71350889 +1
O -2.10945053 +1 0.53368937 +1 -1.74447078 +1
C -1.88861429 +1 1.67619333 +1 -2.56995588 +1
C -2.41156131 +1 -0.63063271 +1 -2.50945624 +1
H -2.82085111 +1 1.91545587 +1 -3.11108470 +1
H -1.08376582 +1 1.46458847 +1 -3.30588351 +1
H -3.22635107 +1 -0.41208842 +1 -3.22450171 +1
H -1.50290451 +1 -0.94946117 +1 -3.05525607 +1
Cl -1.33960478 +1 0.67930095 +1 1.70273244 +1
O 2.12843266 +1 -0.54109803 +1 1.73619082 +1
O 0.13084027 +1 -2.52360913 +1 1.29649961 +1
O -0.11840859 +1 2.51924571 +1 -1.30833138 +1
O 1.65006665 +1 2.10323883 +1 0.87325178 +1
O -1.63805647 +1 -2.10920503 +1 -0.88001168 +1
C -1.48884785 +1 2.78461826 +1 -1.59778972 +1
C -2.85300834 +1 -1.66249378 +1 -1.47467148 +1
C 1.89750672 +1 -1.68095391 +1 2.56264647 +1
C 2.42307173 +1 0.62468766 +1 2.50242550 +1
C -0.46811305 +1 -3.55290649 +1 0.51304455 +1
C 1.50004639 +1 -2.78987210 +1 1.59051995 +1
C 0.47980558 +1 3.54603449 +1 -0.52008014 +1
C 2.86464801 +1 1.65852404 +1 1.46967449 +1
C 1.87499230 +1 3.01316643 +1 -0.20062436 +1
C -1.86368110 +1 -3.02002577 +1 0.19350002 +1
H -1.58554934 +1 3.78276619 +1 -2.06359175 +1
H -2.07376230 +1 2.74458088 +1 -0.65987658 +1
H -3.36210955 +1 -2.52284717 +1 -1.94471164 +1
H -3.51213090 +1 -1.21736264 +1 -0.70005057 +1
H 2.82750838 +1 -1.92315896 +1 3.10925311 +1
H 1.09040606 +1 -1.46391005 +1 3.29380628 +1
H 3.23424475 +1 0.40835112 +1 3.22131901 +1
H 1.50930908 +1 0.93958506 +1 3.04283296 +1
H -0.50463892 +1 -4.48803901 +1 1.09813761 +1
H 0.12363204 +1 -3.72083457 +1 -0.41203547 +1
H 1.59436407 +1 -3.78717662 +1 2.05814214 +1
H 2.08889601 +1 -2.75139864 +1 0.65482282 +1
H 0.51441137 +1 4.48220119 +1 -1.10384882 +1
H -0.11384859 +1 3.71138440 +1 0.40517112 +1
H 3.37186050 +1 2.51858348 +1 1.94379025 +1
H 3.52556140 +1 1.21498173 +1 0.69597271 +1
H 2.55517281 +1 3.82238682 +1 0.12362391 +1
H 2.31959726 +1 2.46543716 +1 -1.05355245 +1
H -2.54416015 +1 -3.82694378 +1 -0.13214062 +1
H -2.31034468 +1 -2.47043486 +1 1.04532098 +1
Tv 7.25087220 +1 0.50369242 +1 0.80011672 +1
Tv 0.11885902 +1 6.94681656 +1 2.73606762 +1
Tv 0.33333941 +1 -3.22045463 +1 6.64685562 +1