GENERAL INFO
| Title: | /Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110056 |
| Program: | ADF 2019 |
| Author: | Segado, Mireia |
| Formula: | Nb10O28 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -6 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.40000 | Å |
| 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 | -237.5836 | eV |
| Kinetic Energy | 377.3479 | eV |
| Coulomb (Steric+OrbInt) Energy | -164.2929 | eV |
| XC Energy | -285.5210 | eV |
| Solvation | -47.0698 | eV |
| Total Bonding Energy | -357.1193 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052751 |
| Orthogonalized Fragments: | 0.00031390393184 |
| SCF: | 0.00011183013901 |
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
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.01196671 | -0.00494522 | 0.02396040 | 0.02723523 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 24.22507053 | 0.84948628 | -22.59743813 | -109.01578109 | 0.41507787 | 84.79071055 |
Report data
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