GENERAL INFO
| Title: | /B3LYP/Nb Nb05O14-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93929 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Nb5O14 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -3 |
| 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 | -113.8102 | eV |
| Kinetic Energy | 202.1357 | eV |
| Coulomb (Steric+OrbInt) Energy | -103.0756 | eV |
| XC Energy | -183.0668 | eV |
| Solvation | -14.3955 | eV |
| Total Bonding Energy | -212.2123 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000024738 |
| Orthogonalized Fragments: | 0.00014407629358 |
| SCF: | 0.00006244992995 |
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 |
|---|---|---|---|
| -70.50145263 | -100.27962919 | -127.02534021 | 176.52732340 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 405.83589044 | -525.22965888 | -686.35273872 | 57.10288526 | -969.04153077 | -462.93877570 |
Timing
| Factor | |
|---|---|
| Cpu | 104.95 |
| System | 8.78 |
| Elapsed | 115.78 |
Report data
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