Title: /1V/V_OH_BP V_OH_BP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6079
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 21 H 13 Cl 6 N 1 O 4 V 1
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 -279.1012 eV
Kinetic Energy 262.4966 eV
Coulomb (Steric+OrbInt) Energy 0.3831 eV
XC Energy -278.4618 eV
Solvation -0.7502 eV
Dispersion Energy -1.3683 eV
Total Bonding Energy -296.8019 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008758
Orthogonalized Fragments: 0.00001515051460
SCF: 0.00000808682741

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 -29.31481057
quad-xy 34.43318778
quad-xz 4.72056927
quad-yy 12.55158352
quad-yz -14.21792992
quad-zz 16.76322705

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.76169

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 7.921876 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.078 37.751 111.743 194.572
Internal Energy (kcal.mol-1): 0.889 0.889 199.769 201.546
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 109.550 115.511
G (kJ.mol-1 // kcal.mol-1) -28034 // -6700.3


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