Title: /1V/V_BP_H2O V_BP_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6085
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 21 H 14 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 -285.5811 eV
Kinetic Energy 253.6857 eV
Coulomb (Steric+OrbInt) Energy 15.5289 eV
XC Energy -265.3470 eV
Solvation -6.8187 eV
Dispersion Energy -1.4112 eV
Total Bonding Energy -289.9434 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008774
Orthogonalized Fragments: 0.00001603898656
SCF: 0.00001671898130

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 81.56422544
quad-xy -32.17819181
quad-xz -37.92441200
quad-yy -16.41513037
quad-yz -8.07765070
quad-zz -65.14909507

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 8.216598 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.083 37.683 102.973 185.739
Internal Energy (kcal.mol-1): 0.889 0.889 205.722 207.499
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 106.325 112.287
G (kJ.mol-1 // kcal.mol-1) -27336.3 // -6533.5


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