Title: /Keggin/W/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59733
Program: ADF 2019
Author: Segado, Mireia
Formula: AlO40W12
Calculation type: Single point (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: -5

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 -413.0442 eV
Kinetic Energy 424.7054 eV
Coulomb (Steric+OrbInt) Energy -46.4160 eV
XC Energy -407.0674 eV
Solvation -29.7363 eV
Total Bonding Energy -471.5584 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066305
Orthogonalized Fragments: 0.00050803435006
SCF: 0.00030936520374

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
0.02545916 -0.07974221 0.00000000 -0.08236487 -0.00000000 0.05690571


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