GENERAL INFO
| Title: | /single_point_recalculations_Eel/T125 Mo07O23-1H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96713 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | HMo7O23 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -3 |
| 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 | -175.8349 | eV |
| Kinetic Energy | 226.8899 | eV |
| Coulomb (Steric+OrbInt) Energy | -109.5791 | eV |
| XC Energy | -189.8744 | eV |
| Solvation | -12.1556 | eV |
| Total Bonding Energy | -260.5541 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000053861 |
| Orthogonalized Fragments: | 0.00024693649340 |
| SCF: | 0.00011176604211 |
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 |
|---|---|---|---|
| -1.11709719 | -0.18130725 | 4.82017076 | 4.95124475 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.46575506 | -5.84355024 | 5.70077473 | 7.51126103 | -3.18807823 | 43.95449403 |
Timing
| Factor | |
|---|---|
| Cpu | 496.19 |
| System | 2.30 |
| Elapsed | 501.98 |
Report data
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