GENERAL INFO
| Title: | /single_point_recalculations_Eel/T125 Mo09O38-17H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96690 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H17Mo9O38 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == 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) | 1.96300 | 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 | -293.9174 | eV |
| Kinetic Energy | 385.2803 | eV |
| Coulomb (Steric+OrbInt) Energy | -159.7476 | eV |
| XC Energy | -359.4057 | eV |
| Solvation | -28.1833 | eV |
| Total Bonding Energy | -455.9736 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000079165 |
| Orthogonalized Fragments: | 0.00031972860273 |
| SCF: | 0.00020702954196 |
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 |
|---|---|---|---|
| 70.31912147 | -89.52671986 | -66.71801115 | 131.95114787 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 88.21888221 | 290.55321643 | 136.83056985 | -325.13361743 | -334.57294534 | 236.91473522 |
Timing
| Factor | |
|---|---|
| Cpu | 1805.13 |
| System | 5.25 |
| Elapsed | 1821.26 |
Report data
This HTML file
