GENERAL INFO
| Title: | /M06L/Nb Nb04O12-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93611 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HNb4O12 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == 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 | -79.0411 | eV |
| Kinetic Energy | 140.4051 | eV |
| Coulomb (Steric+OrbInt) Energy | -78.6984 | eV |
| XC Energy | -128.2351 | eV |
| Solvation | -15.0767 | eV |
| Total Bonding Energy | -160.6463 | 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 |
|---|---|---|---|
| -18.10712423 | 0.09511946 | 12.94136994 | 22.25659569 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.09479190 | -0.32823933 | 9.84690022 | -39.70187978 | 0.80567758 | 32.60708788 |
Timing
| Factor | |
|---|---|
| Cpu | 100.01 |
| System | 5.53 |
| Elapsed | 108.07 |
Report data
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