GENERAL INFO
| Title: | /M06L/Nb Nb06O19-3H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93601 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3Nb6O19 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( M06-L == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -5 |
| 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 | -143.1060 | eV |
| Kinetic Energy | 227.2745 | eV |
| Coulomb (Steric+OrbInt) Energy | -91.8685 | eV |
| XC Energy | -216.1544 | eV |
| Solvation | -37.0257 | eV |
| Total Bonding Energy | -260.8801 | 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 |
|---|---|---|---|
| -94.55070314 | -46.42833754 | -81.51297352 | 133.19080615 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.85826546 | -191.27647898 | -363.69583084 | 169.75223926 | -181.46533488 | -28.89397380 |
Timing
| Factor | |
|---|---|
| Cpu | 329.28 |
| System | 7.91 |
| Elapsed | 342.05 |
Report data
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