GENERAL INFO
| Title: | /single_point_recalculations_Eel/T125 Mo04O13-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96736 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | Mo4O13 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -2 |
| 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 | -96.1714 | eV |
| Kinetic Energy | 128.5519 | eV |
| Coulomb (Steric+OrbInt) Energy | -66.6573 | eV |
| XC Energy | -106.6341 | eV |
| Solvation | -6.3061 | eV |
| Total Bonding Energy | -147.2170 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030561 |
| Orthogonalized Fragments: | 0.00013523406713 |
| SCF: | 0.00006239609773 |
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 |
|---|---|---|---|
| -2.08088059 | -37.03667474 | -48.37250803 | 60.95855045 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 161.36238943 | -28.61264692 | -10.21198945 | -15.33847140 | -198.86120211 | -146.02391803 |
Timing
| Factor | |
|---|---|
| Cpu | 144.31 |
| System | 1.37 |
| Elapsed | 146.88 |
Report data
This HTML file
