Title: /2V/V_Oxidation/V2_O2/V2_O2_OH_Trip V2_O2_OH_Trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6063
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 42 H 26 Cl 12 N 2 O 10 V 2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge
Multiplicity 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -571.8441 eV
Kinetic Energy 541.1690 eV
Coulomb (Steric+OrbInt) Energy -5.6400 eV
XC Energy -566.3813 eV
Solvation -1.4780 eV
Dispersion Energy -3.4730 eV
Total Bonding Energy -607.6474 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018345
Orthogonalized Fragments: 0.00003104968162
SCF: 0.00001680630094

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx -186.71926528
quad-xy 35.60316687
quad-xz -23.11733235
quad-yy 143.30767625
quad-yz 10.25085859
quad-zz 43.41158903

S**2

exact expectation value
Total S2 (S squared) 2.00000 2.00978

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 16.036683 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.222 41.766 242.825 331.813
Internal Energy (kcal.mol-1): 0.889 0.889 406.849 408.626
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 233.945 239.906
G (kJ.mol-1 // kcal.mol-1) -57330.8 // -13702.4


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