GENERAL INFO
| Title: | /single_point_recalculations_Eel/T25 Mo01O06-7H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96904 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H7MoO6 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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 | -48.4086 | eV |
| Kinetic Energy | 60.0531 | eV |
| Coulomb (Steric+OrbInt) Energy | -27.6900 | eV |
| XC Energy | -55.2011 | eV |
| Solvation | -3.5697 | eV |
| Total Bonding Energy | -74.8162 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010769 |
| Orthogonalized Fragments: | 0.00004994081537 |
| SCF: | 0.00004932191841 |
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 |
|---|---|---|---|
| -1.00534835 | 12.90532215 | 0.25680723 | 12.94696934 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -11.29022734 | -10.01493513 | -4.45825360 | 8.45722130 | -4.93839559 | 2.83300604 |
Timing
| Factor | |
|---|---|
| Cpu | 16.27 |
| System | 1.54 |
| Elapsed | 18.71 |
Report data
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