GENERAL INFO
| Title: | /single_point_recalculations_Eel/T125 Mo07O31-12H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96708 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H12Mo7O31 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -8 |
| 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 | -218.8322 | eV |
| Kinetic Energy | 314.5275 | eV |
| Coulomb (Steric+OrbInt) Energy | -82.3561 | eV |
| XC Energy | -309.5553 | eV |
| Solvation | -78.1577 | eV |
| Total Bonding Energy | -374.3739 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062977 |
| Orthogonalized Fragments: | 0.00028783543172 |
| SCF: | 0.00017500288705 |
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 |
|---|---|---|---|
| -115.52732460 | 191.52003178 | 112.51048705 | 250.36991632 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 310.53102003 | 627.09569868 | 263.51843649 | -573.73226340 | -521.65205212 | 263.20124337 |
Timing
| Factor | |
|---|---|
| Cpu | 1058.69 |
| System | 3.56 |
| Elapsed | 1069.33 |
Report data
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