GENERAL INFO
| Title: | /single_point_recalculations_Eel/T75 Mo01O06-6H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96828 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H6MoO6 |
| 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 | -44.9434 | eV |
| Kinetic Energy | 63.4342 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.0031 | eV |
| XC Energy | -59.2580 | eV |
| Solvation | -1.2009 | eV |
| Total Bonding Energy | -75.9712 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000010754 |
| Orthogonalized Fragments: | 0.00003714261602 |
| SCF: | 0.00004311626497 |
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 |
|---|---|---|---|
| 3.34634047 | 3.40955995 | -9.19058530 | 10.35808629 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.37116487 | -1.43263067 | 6.88592735 | 5.75316745 | -5.95219066 | 4.61799742 |
Timing
| Factor | |
|---|---|
| Cpu | 48.93 |
| System | 0.77 |
| Elapsed | 50.40 |
Report data
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