GENERAL INFO
| Title: | /single_point_recalculations_Eel/T125 Mo01O06-6H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96751 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H6MoO6 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 0 |
| 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 | -44.9434 | eV |
| Kinetic Energy | 63.4459 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.0177 | eV |
| XC Energy | -59.2583 | eV |
| Solvation | -1.1909 | eV |
| Total Bonding Energy | -75.9645 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010754 |
| Orthogonalized Fragments: | 0.00003714261602 |
| SCF: | 0.00004311628444 |
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 |
|---|---|---|---|
| 3.34057316 | 3.40483101 | -9.17365837 | 10.33964754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.36098745 | -1.42862434 | 6.87428992 | 5.74406478 | -5.94103987 | 4.61692267 |
Timing
| Factor | |
|---|---|
| Cpu | 48.97 |
| System | 0.80 |
| Elapsed | 50.39 |
Report data
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