GENERAL INFO
| Title: | /single_point_recalculations_Eel/T125 Mo09O37-17H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96696 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H17Mo9O37 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == 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) | 1.96300 | Å |
| Dielectric Constant (EPSL) | 49.70000 | |
| 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 | -296.5437 | eV |
| Kinetic Energy | 372.8955 | eV |
| Coulomb (Steric+OrbInt) Energy | -166.1165 | eV |
| XC Energy | -339.8611 | eV |
| Solvation | -11.6601 | eV |
| Total Bonding Energy | -441.2858 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000078104 |
| Orthogonalized Fragments: | 0.00037936284060 |
| SCF: | 0.00021392513486 |
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 |
|---|---|---|---|
| 8.65120800 | -39.57840364 | 17.51450101 | 44.13673277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 112.18728127 | 58.61510362 | 36.51412450 | -32.46442628 | 58.23557880 | -79.72285499 |
Timing
| Factor | |
|---|---|
| Cpu | 1818.32 |
| System | 5.41 |
| Elapsed | 1835.85 |
Report data
This HTML file
