GENERAL INFO
| Title: | /M06L/Nb Nb16O49-7H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93588 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H7Nb16O49 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -11 |
| 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 | -380.6723 | eV |
| Kinetic Energy | 586.6080 | eV |
| Coulomb (Steric+OrbInt) Energy | -211.0466 | eV |
| XC Energy | -547.1625 | eV |
| Solvation | -117.9692 | eV |
| Total Bonding Energy | -670.2426 | eV |
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 |
|---|---|---|---|
| 24.07491670 | 161.84727829 | -38.98728275 | 168.20865412 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1085.99574971 | 174.16538684 | -374.84750287 | 210.40264814 | 235.48670412 | 875.59310157 |
Timing
| Factor | |
|---|---|
| Cpu | 2475.80 |
| System | 30.69 |
| Elapsed | 2527.42 |
Report data
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