GENERAL INFO
| Title: | /BP86/Nb Nb10O28-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/94233 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Nb10O28 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -6 |
| 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 | -231.0882 | eV |
| Kinetic Energy | 340.8155 | eV |
| Coulomb (Steric+OrbInt) Energy | -142.5597 | eV |
| XC Energy | -277.5276 | eV |
| Solvation | -45.9172 | eV |
| Total Bonding Energy | -356.2772 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000052735 |
| Orthogonalized Fragments: | 0.00031820392802 |
| SCF: | 0.00011108380797 |
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 |
|---|---|---|---|
| -117.75753240 | -140.03678786 | -265.80543938 | 322.69129209 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 818.25779548 | -661.99306308 | -1178.16253452 | 530.36209733 | -1360.74679224 | -1348.61989281 |
Timing
| Factor | |
|---|---|
| Cpu | 168.79 |
| System | 11.16 |
| Elapsed | 185.85 |
Report data
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