Title: /Wells_Dawson/W/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59709
Program: ADF 2019
Author: Segado, Mireia
Formula: O62Si2W18
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -8

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 -640.1578 eV
Kinetic Energy 54286.8772 eV
Coulomb (Steric+OrbInt) Energy -79804.8464 eV
XC Energy -17.7710 eV
Solvation -74.5976 eV
Total Bonding Energy -26250.4956 eV

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.35320050 -70.04656057 -24.15888078 46.73156568 -2.39075801 -8.37836519


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