GENERAL INFO
| Title: | /single_point_recalculations_Eel/T75 Mo04O13-2H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96811 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H2Mo4O13 |
| 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) | 1.93900 | 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 | -103.2508 | eV |
| Kinetic Energy | 122.9412 | eV |
| Coulomb (Steric+OrbInt) Energy | -64.5585 | eV |
| XC Energy | -98.5542 | eV |
| Solvation | -1.4667 | eV |
| Total Bonding Energy | -144.8891 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030601 |
| Orthogonalized Fragments: | 0.00014570328698 |
| SCF: | 0.00006754457301 |
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 |
|---|---|---|---|
| 5.31489896 | -5.00579663 | 0.71856566 | 7.33638109 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 16.83143974 | 7.54432093 | 16.95693164 | -35.72538654 | -38.00661994 | 18.89394681 |
Timing
| Factor | |
|---|---|
| Cpu | 173.06 |
| System | 1.44 |
| Elapsed | 175.89 |
Report data
This HTML file
