Title: /Keggin/W/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59725
Program: ADF 2019
Author: Segado, Mireia
Formula: O40SiW12
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -4

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.40000
Dielectric Constant (EPSL) 78.40000
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 -418.3799 eV
Kinetic Energy 421.7169 eV
Coulomb (Steric+OrbInt) Energy -52.1041 eV
XC Energy -401.0427 eV
Solvation -18.9693 eV
Total Bonding Energy -468.7791 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000074730
Orthogonalized Fragments: 0.00054420278903
SCF: 0.00034067466199

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.06083953 0.07279049 -0.00000000 -0.08163269 -0.00000000 0.02079316


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