SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:15:46 2021
No. of days remaining = 364
Empirical Formula: Cd12 Cl24 = 36 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium chloride (CdCl2)
h=-93.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1204.89457 KCAL/MOL = -5041.27889 KJ/MOL
H.o.F. per unit cell = -100.40788 KCAL, for 12 unit cells, unit cell = Cd1 Cl2
TOTAL ENERGY = -6788.55215 EV
ELECTRONIC ENERGY = -18268432.53913 EV
CORE-CORE REPULSION = 18261643.98698 EV
VOLUME OF UNIT CELL = 171.785 CUBIC ANGSTROMS
DENSITY = 5.316 GRAMS/CC
A = 14.448 ANGSTROMS
B = 3.696 ANGSTROMS
C = 3.699 ANGSTROMS
ALPHA = 117.354 DEGREES
BETA = 79.402 DEGREES
GAMMA = 99.379 DEGREES
VOLUME OF CLUSTER = 687.14191 ANGSTROMS**3 = 413.806 CM**3/MOLE
GRADIENT NORM = 10.21351 = 1.70225 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 10.587012 EV
HOMO LUMO ENERGIES (EV) = -10.587 -2.888
MOLECULAR WEIGHT = 2199.7920
Pressure required to constrain translation vectors
Tv( 37) Pressure: -0.06 GPa
Tv( 38) Pressure: 0.03 GPa
Tv( 39) Pressure: 0.34 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 14 MINUTES AND 20.824 SECONDS
COMPUTATION TIME = 14 MINUTES AND 11.482 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cadmium chloride (CdCl2)
h=-93.6 hr=crc
Cd -0.67395656 +1 0.27163980 +1 0.52188363 +1
Cd -9.44362577 +1 -3.18306275 +1 -0.01676079 +1
Cd -6.15475302 +1 0.40480903 +1 -0.55825749 +1
Cl 3.51711323 +1 -1.69391773 +1 0.84649052 +1
Cl -3.87509014 +1 -0.46153907 +1 -1.38075832 +1
Cl -6.46148490 +1 -1.92104329 +1 0.37676175 +1
Cl 1.05406086 +1 -0.52000356 +1 2.09035333 +1
Cl -2.77609728 +1 0.70884006 +1 1.27879052 +1
Cl -8.95539756 +1 -0.91584696 +1 -0.61210978 +1
Cd -1.08570506 +1 1.86780432 +1 -2.81016544 +1
Cd -9.78107029 +1 -1.56808134 +1 -3.29780206 +1
Cd -6.45690643 +1 2.17047508 +1 -3.80653935 +1
Cl 2.45187688 +1 1.76275631 +1 -2.43995981 +1
Cl -4.25815294 +1 1.16373951 +1 -4.61262352 +1
Cl -6.92685161 +1 -0.06451647 +1 -2.88565314 +1
Cl -0.25727413 +1 2.59828048 +1 -0.73193670 +1
Cl -3.18547510 +1 2.82010029 +1 -2.10157631 +1
Cl -9.39310167 +1 1.07094895 +1 -4.00203323 +1
Cd 0.60506640 +1 -3.23488252 +1 0.51912051 +1
Cd -8.23526796 +1 -6.67077052 +1 0.01107596 +1
Cd -4.31832319 +1 -2.82783032 +1 -0.53211619 +1
Cl 4.99758400 +1 -4.71517989 +1 0.56003198 +1
Cl -2.43770725 +1 -4.61542790 +1 0.37339650 +1
Cl -4.91919096 +1 -6.37571363 +1 1.79983467 +1
Cl 2.25907122 +1 -3.93089203 +1 2.16008956 +1
Cl -1.31213582 +1 -2.06791926 +1 -0.17629543 +1
Cl -7.45360928 +1 -4.69572995 +1 0.92344494 +1
Cd 0.14982893 +1 -1.66922277 +1 -2.75726948 +1
Cd -8.59688622 +1 -5.05315354 +1 -3.31484332 +1
Cd -4.75284144 +1 -1.10880109 +1 -3.78820662 +1
Cl 3.62700806 +1 -1.74279782 +1 -2.43655715 +1
Cl -2.85106395 +1 -2.77379093 +1 -2.85655936 +1
Cl -5.40761661 +1 -4.63020972 +1 -1.41169291 +1
Cl 1.23130404 +1 -0.48206587 +1 -1.00870071 +1
Cl -1.70570347 +1 -0.20251804 +1 -3.70085449 +1
Cl -7.86024280 +1 -2.75672339 +1 -2.57598404 +1
Tv 13.90503401 +1 2.89525214 +1 2.64759613 +1
Tv -0.71850081 +1 3.40403870 +1 -6.52301336 +1
Tv 2.84111458 +1 -6.83150439 +1 -0.02507809 +1