GENERAL INFO
| Title: | /single_point_recalculations_Eel/T75 H5O2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96832 |
| Program: | ADF 2019 |
| Author: | Junkers, Laura S. |
| Formula: | H5O2 |
| 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) | 1.93900 | 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 | -18.5001 | eV |
| Kinetic Energy | 20.7369 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.8390 | eV |
| XC Energy | -21.0208 | eV |
| Solvation | -3.3206 | eV |
| Total Bonding Energy | -27.9436 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000002264 |
| Orthogonalized Fragments: | 0.00000510067605 |
| SCF: | 0.00002407040046 |
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 |
|---|---|---|---|
| -5.12226220 | 5.67528093 | 4.54839950 | 8.89574740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.34818707 | -2.36446190 | -0.26190748 | -0.51821616 | 9.32559186 | -2.82997091 |
Timing
| Factor | |
|---|---|
| Cpu | 11.50 |
| System | 0.44 |
| Elapsed | 12.41 |
Report data
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