GENERAL INFO
| Title: | /single_point_recalculations_Eel/T75 Mo06O20-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96796 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H2Mo6O20 |
| 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) | 1.93900 | 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 | -154.2791 | eV |
| Kinetic Energy | 196.9846 | eV |
| Coulomb (Steric+OrbInt) Energy | -100.3536 | eV |
| XC Energy | -163.6975 | eV |
| Solvation | -5.6474 | eV |
| Total Bonding Energy | -226.9930 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000046497 |
| Orthogonalized Fragments: | 0.00022129526790 |
| SCF: | 0.00010349472987 |
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 |
|---|---|---|---|
| -48.35949180 | -50.98012529 | -85.75918270 | 110.87042454 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 213.20338204 | -298.76012510 | -489.44923251 | 158.42049319 | -526.68409543 | -371.62387523 |
Timing
| Factor | |
|---|---|
| Cpu | 358.38 |
| System | 1.96 |
| Elapsed | 363.65 |
Report data
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