SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:14:52 2021
No. of days remaining = 363
Empirical Formula: O8 Nb8 Cl24 = 40 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
h=-210.2 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1752.11338 KCAL/MOL = -7330.84236 KJ/MOL
H.o.F. per unit cell = -219.01417 KCAL, for 8 unit cells, unit cell = O1 Nb1 Cl3
TOTAL ENERGY = -9908.95646 EV
ELECTRONIC ENERGY = -21894313.23179 EV
CORE-CORE REPULSION = 21884404.27533 EV
VOLUME OF UNIT CELL = 390.349 CUBIC ANGSTROMS
DENSITY = 3.663 GRAMS/CC
A = 3.601 ANGSTROMS
B = 10.259 ANGSTROMS
C = 10.600 ANGSTROMS
ALPHA = 94.472 DEGREES
BETA = 90.157 DEGREES
GAMMA = 90.436 DEGREES
VOLUME OF CLUSTER = 780.69871 ANGSTROMS**3 = 470.147 CM**3/MOLE
GRADIENT NORM = 10.00924 = 1.58260 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.784252 EV
HOMO LUMO ENERGIES (EV) = -8.784 -1.139
MOLECULAR WEIGHT = 1722.1184
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.08 GPa
Tv( 42) Pressure: -0.19 GPa
Tv( 43) Pressure: -0.55 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 33 MINUTES AND 8.957 SECONDS
COMPUTATION TIME = 32 MINUTES AND 56.601 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
h=-210.2 hr=dean
Nb -0.81162709 +1 -0.51212785 +1 0.04046528 +1
Nb -3.51018767 +1 5.96422854 +1 0.91270622 +1
Nb 0.33112303 +1 6.38200726 +1 -0.15934341 +1
Nb 1.59445827 +1 -3.82231194 +1 0.28741964 +1
Cl -1.07628451 +1 4.64794492 +1 0.59922685 +1
Cl 1.76403640 +1 -1.55235757 +1 -0.33132144 +1
Cl -0.85608928 +1 -2.88330684 +1 0.65682879 +1
Cl -1.87209570 +1 7.76399673 +1 0.04768965 +1
Cl 0.57405256 +1 1.19936829 +1 -0.73657438 +1
Cl -3.76751642 +1 3.74279523 +1 1.53613607 +1
Cl 2.17724911 +1 7.67572309 +1 -0.99484197 +1
Cl 0.11546843 +1 -5.66889571 +1 1.14668905 +1
Cl -2.50304889 +1 1.06487448 +1 0.03686370 +1
Cl -5.75410528 +1 6.05500306 +1 1.47359006 +1
Cl 1.88188651 +1 4.67718281 +1 -0.03767513 +1
Cl 3.85995871 +1 -3.80969717 +1 -0.26686199 +1
O 0.20094692 +1 -0.27523592 +1 1.63992756 +1
O -3.33219298 +1 5.27286651 +1 -0.87142439 +1
O -0.41246771 +1 6.45194649 +1 -1.90858445 +1
O 1.47990911 +1 -3.11474633 +1 2.04863941 +1
Nb -1.67626207 +1 -1.37443763 +1 -3.34665740 +1
Nb -4.37040425 +1 5.11624374 +1 -2.47726589 +1
Nb -0.52200708 +1 5.53378130 +1 -3.55457374 +1
Nb 0.73080705 +1 -4.68717320 +1 -3.10045083 +1
Cl -1.94228909 +1 3.80417765 +1 -2.81216774 +1
Cl 0.89413765 +1 -2.41782980 +1 -3.72674763 +1
Cl -1.71775274 +1 -3.74606596 +1 -2.72748020 +1
Cl -2.73172244 +1 6.91613569 +1 -3.34929448 +1
Cl -0.28521140 +1 0.33132964 +1 -4.12717782 +1
Cl -4.62265653 +1 2.89692756 +1 -1.83898103 +1
Cl 1.32571428 +1 6.82317737 +1 -4.39320479 +1
Cl -0.74795538 +1 -6.52955966 +1 -2.23641331 +1
Cl -3.36262844 +1 0.20900103 +1 -3.36639674 +1
Cl -6.61469753 +1 5.19788553 +1 -1.91333356 +1
Cl 1.02161456 +1 3.82578873 +1 -3.42202651 +1
Cl 2.99204593 +1 -4.66539966 +1 -3.67285661 +1
O -0.65587585 +1 -1.12660772 +1 -1.75258140 +1
O -4.20694290 +1 4.40573829 +1 -4.25549933 +1
O -1.27184518 +1 5.59873078 +1 -5.30114765 +1
O 0.62591205 +1 -3.95953001 +1 -1.34613926 +1
Tv -1.72500514 +1 -1.72006499 +1 -6.77724984 +1
Tv -4.59275511 +1 -8.51463122 +1 3.41298040 +1
Tv 9.47238987 +1 -4.59958403 +1 -1.21266258 +1