GENERAL INFO
| Title: | /BP86/Nb Nb04O12-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94254 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Nb4O12 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -4 |
| 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 | Å |
| 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 | -78.2248 | eV |
| Kinetic Energy | 147.3339 | eV |
| Coulomb (Steric+OrbInt) Energy | -74.6557 | eV |
| XC Energy | -122.1443 | eV |
| Solvation | -24.4079 | eV |
| Total Bonding Energy | -152.0989 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000021791 |
| Orthogonalized Fragments: | 0.00010042554403 |
| SCF: | 0.00004873562561 |
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 |
|---|---|---|---|
| -5.02224978 | 0.11362631 | 4.77768310 | 6.93268776 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.55943906 | 0.28286045 | 38.75820366 | -43.67343144 | 0.08132665 | 52.23287050 |
Timing
| Factor | |
|---|---|
| Cpu | 23.18 |
| System | 4.77 |
| Elapsed | 29.23 |
Report data
This HTML file
