GENERAL INFO
| Title: | /single_point_recalculations_Eel/T75 Mo07O24-0H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96788 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | Mo7O24 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -6 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93900 | Å |
| Dielectric Constant (EPSL) | 62.59000 | |
| 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 | -176.4264 | eV |
| Kinetic Energy | 235.0619 | eV |
| Coulomb (Steric+OrbInt) Energy | -70.3393 | eV |
| XC Energy | -214.2901 | eV |
| Solvation | -49.2095 | eV |
| Total Bonding Energy | -275.2033 | eV |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000000 | 0.00000000 | -138.89250335 | 138.89250335 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 262.38538640 | 3.05692322 | -0.00000000 | 149.08712192 | 0.00000000 | -411.47250832 |
Timing
| Factor | |
|---|---|
| Cpu | 483.76 |
| System | 2.26 |
| Elapsed | 489.45 |
Report data
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