GENERAL INFO
| Title: | /Decametalates/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110078 |
| Program: | ADF 2019 |
| Author: | Segado, Mireia |
| Formula: | O28Ta10 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -6 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.40000 | Å |
| Dielectric Constant (EPSL) | 78.40000 | |
| 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 | -278.2189 | eV |
| Kinetic Energy | 297.5699 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.1851 | eV |
| XC Energy | -316.5315 | eV |
| Solvation | -46.8280 | eV |
| Total Bonding Energy | -361.1937 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042994 |
| Orthogonalized Fragments: | 0.00032434749912 |
| SCF: | 0.00023753022246 |
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 |
|---|---|---|---|
| 0.00185732 | -0.00066875 | -0.00218352 | 0.00294357 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 24.97027542 | 0.95276440 | -25.07422415 | -117.34967355 | 0.39449980 | 92.37939814 |
Report data
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