SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:25:44 2021
No. of days remaining = 364
Empirical Formula: C8 H8 I24 = 40 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iodoform (CHI3) (IODOFO)
H=43.3 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 267.34712 KCAL/MOL = 1118.58034 KJ/MOL
H.o.F. per unit cell = 33.41839 KCAL, for 8 unit cells, unit cell = C1 H1 I3
TOTAL ENERGY = -6451.95310 EV
ELECTRONIC ENERGY = -14275094.39712 EV
CORE-CORE REPULSION = 14268642.44402 EV
VOLUME OF UNIT CELL = 304.186 CUBIC ANGSTROMS
DENSITY = 4.299 GRAMS/CC
A = 7.136 ANGSTROMS
B = 7.006 ANGSTROMS
C = 7.010 ANGSTROMS
ALPHA = 119.781 DEGREES
BETA = 89.960 DEGREES
GAMMA = 90.263 DEGREES
VOLUME OF CLUSTER = 1216.74509 ANGSTROMS**3 = 732.741 CM**3/MOLE
GRADIENT NORM = 9.40463 = 1.48700 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 9.192573 EV
HOMO LUMO ENERGIES (EV) = -9.193 -1.173
MOLECULAR WEIGHT = 3149.8592
Pressure required to constrain translation vectors
Tv( 41) Pressure: -0.03 GPa
Tv( 42) Pressure: 0.04 GPa
Tv( 43) Pressure: 0.06 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 10 MINUTES AND 6.234 SECONDS
COMPUTATION TIME = 10 MINUTES AND 2.539 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iodoform (CHI3) (IODOFO)
H=43.3 hr=nist
I -0.14936503 +1 0.05910288 +1 0.01750880 +1
C 2.02140974 +1 0.08263590 +1 0.14273555 +1
I 2.85732377 +1 2.08708412 +1 0.05686422 +1
I 2.78920455 +1 -1.08215007 +1 1.80771623 +1
I -0.51800954 +1 3.68546272 +1 2.14099106 +1
C -2.31632806 +1 3.12884102 +1 1.05382809 +1
I -3.54042154 +1 1.68632150 +1 2.12335599 +1
I -3.44970765 +1 4.84480244 +1 0.34787549 +1
H 2.37521695 +1 -0.42492626 +1 -0.76579094 +1
H -1.96851035 +1 2.61086527 +1 0.14893786 +1
I 2.84323625 +1 -4.85427061 +1 3.98199196 +1
C 5.01353768 +1 -4.83609629 +1 4.10207914 +1
I 5.85796224 +1 -2.83523036 +1 4.01831242 +1
I 5.77975495 +1 -6.00686885 +1 5.76600493 +1
I 2.47373248 +1 -1.22348065 +1 6.09821869 +1
C 0.67539093 +1 -1.78722076 +1 5.01474592 +1
I -0.54646434 +1 -3.22758611 +1 6.09100689 +1
I -0.46171745 +1 -0.07600856 +1 4.30546842 +1
H 5.36415400 +1 -5.34374798 +1 3.19216537 +1
H 1.02263346 +1 -2.30786652 +1 4.11106889 +1
I 3.51685874 +1 5.73035096 +1 -1.79200893 +1
C 5.68742431 +1 5.74958784 +1 -1.67239078 +1
I 6.52069740 +1 7.75528576 +1 -1.77771105 +1
I 6.45932302 +1 4.59344022 +1 -0.00308077 +1
I 3.15279007 +1 9.35779415 +1 0.32790664 +1
C 1.35388852 +1 8.79762938 +1 -0.75718363 +1
I 0.13686093 +1 7.34754605 +1 0.31105098 +1
I 0.21163163 +1 10.51237227 +1 -1.45017727 +1
H 6.03745923 +1 5.23449441 +1 -2.57788156 +1
H 1.70075228 +1 8.28358094 +1 -1.66433412 +1
I 6.50677546 +1 0.81959965 +1 2.17509221 +1
C 8.67779829 +1 0.82887774 +1 2.28623136 +1
I 9.52542376 +1 2.82802737 +1 2.17851416 +1
I 9.44655428 +1 -0.32824860 +1 3.95920711 +1
I 6.14273388 +1 4.45277245 +1 4.28321137 +1
C 4.34236879 +1 3.88338408 +1 3.20611337 +1
I 3.12825247 +1 2.43958539 +1 4.28529846 +1
I 3.19587345 +1 5.59301520 +1 2.50713181 +1
H 9.02281954 +1 0.30935925 +1 1.38136274 +1
H 4.68837316 +1 3.36645417 +1 2.29963053 +1
Tv 2.24455773 +1 -3.33710696 +1 -5.89501688 +1
Tv 5.99004296 +1 -9.86613522 +1 7.94384265 +1
Tv 7.32047773 +1 11.38128888 +1 -3.66735295 +1