GENERAL INFO
| Title: | /B3LYP/Nb Nb10O28-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93912 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | Nb10O28 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| 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 | -242.2747 | eV |
| Kinetic Energy | 405.2563 | eV |
| Coulomb (Steric+OrbInt) Energy | -172.4743 | eV |
| XC Energy | -372.0936 | eV |
| Solvation | -45.8487 | eV |
| Total Bonding Energy | -427.4350 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000049645 |
| Orthogonalized Fragments: | 0.00032985348474 |
| SCF: | 0.00011549223320 |
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 |
|---|---|---|---|
| -117.75696525 | -140.03739997 | -265.80539015 | 322.69131021 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 818.17125620 | -662.32562737 | -1177.33526163 | 529.22690983 | -1358.91061773 | -1347.39816603 |
Timing
| Factor | |
|---|---|
| Cpu | 577.78 |
| System | 22.09 |
| Elapsed | 605.06 |
Report data
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