SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:27:28 2021
No. of days remaining = 364
Empirical Formula: O12 V12 Cl12 = 36 atoms
MERS=(1,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
h=-145.0 HR=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1624.56384 KCAL/MOL = -6797.17511 KJ/MOL
H.o.F. per unit cell = -135.38032 KCAL, for 12 unit cells, unit cell = O1 V1 Cl1
TOTAL ENERGY = -8291.56763 EV
ELECTRONIC ENERGY = -31517936.20838 EV
CORE-CORE REPULSION = 31509644.64075 EV
VOLUME OF UNIT CELL = 81.091 CUBIC ANGSTROMS
DENSITY = 4.194 GRAMS/CC
A = 6.658 ANGSTROMS
B = 3.065 ANGSTROMS
C = 3.974 ANGSTROMS
ALPHA = 90.054 DEGREES
BETA = 89.931 DEGREES
GAMMA = 89.920 DEGREES
VOLUME OF CLUSTER = 486.54840 ANGSTROMS**3 = 293.006 CM**3/MOLE
GRADIENT NORM = 4.74892 = 0.79149 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 8.347999 EV
HOMO LUMO ENERGIES (EV) = -8.348 -2.461
MOLECULAR WEIGHT = 1228.7268
Pressure required to constrain translation vectors
Tv( 37) Pressure: -0.05 GPa
Tv( 38) Pressure: 0.02 GPa
Tv( 39) Pressure: 0.18 GPa
SCF CALCULATIONS = 3
WALL-CLOCK TIME = 2 MINUTES AND 15.248 SECONDS
COMPUTATION TIME = 2 MINUTES AND 13.037 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
h=-145.0 HR=crc
V -0.22485980 +1 -0.11348641 +1 -0.07767450 +1
V -1.83813910 +1 2.26896421 +1 -0.61566339 +1
Cl 1.67374523 +1 1.09117716 +1 -0.15045704 +1
Cl -3.73539570 +1 1.06338381 +1 -0.53946241 +1
O -1.06792900 +1 1.39355661 +1 1.00472800 +1
O -0.99205070 +1 0.76283389 +1 -1.69409347 +1
V -1.00210980 +1 -2.85690290 +1 -1.19924931 +1
V -2.61029897 +1 -0.47294652 +1 -1.73894140 +1
Cl 0.89881462 +1 -1.65590645 +1 -1.27309064 +1
Cl -4.50941261 +1 -1.67911336 +1 -1.66514961 +1
O -1.84122444 +1 -1.35109813 +1 -0.12159997 +1
O -1.76776557 +1 -1.98123203 +1 -2.81821648 +1
V -1.77587186 +1 -5.60013715 +1 -2.32412290 +1
V -3.38532915 +1 -3.21626734 +1 -2.86391464 +1
Cl 0.12296022 +1 -4.39677475 +1 -2.39967977 +1
Cl -5.28431050 +1 -4.41927765 +1 -2.79375859 +1
O -2.61813968 +1 -4.09607753 +1 -1.24529514 +1
O -2.54005385 +1 -4.72370515 +1 -3.94089817 +1
V 1.00946040 +1 -1.83798946 +1 3.28961471 +1
V -0.60108671 +1 0.54684659 +1 2.75001728 +1
Cl 2.90840991 +1 -0.63402539 +1 3.21832661 +1
Cl -2.50072703 +1 -0.65517828 +1 2.82516073 +1
O 0.16520621 +1 -0.33059623 +1 4.36684000 +1
O 0.24083607 +1 -0.95847287 +1 1.67123006 +1
V 0.23256150 +1 -4.58047222 +1 2.16541620 +1
V -1.37529147 +1 -2.19567683 +1 1.62553486 +1
Cl 2.13259973 +1 -3.37480034 +1 2.09042619 +1
Cl -3.27520329 +1 -3.39760764 +1 1.69870429 +1
O -0.60940530 +1 -3.07201398 +1 3.24354015 +1
O -0.53620543 +1 -3.70127438 +1 0.54695308 +1
V -0.53808283 +1 -7.32297903 +1 1.04116898 +1
V -2.15051042 +1 -4.93976249 +1 0.50094752 +1
Cl 1.35814956 +1 -6.11676740 +1 0.96495171 +1
Cl -4.04902260 +1 -6.14332671 +1 0.57612278 +1
O -1.38339037 +1 -5.81724050 +1 2.11930339 +1
O -1.30722032 +1 -6.44555355 +1 -0.57922888 +1
Tv 6.10480711 +1 -0.67894588 +1 -2.56860611 +1
Tv -2.32097117 +1 -8.23118624 +1 -3.37383425 +1
Tv 2.45893715 +1 -3.44313925 +1 6.72927133 +1