GENERAL INFO
| Title: | /Explicit_Counterions/Alkali_Metals K7_PW11O39_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312987 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H2K7O40PW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| 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 | |
| COSMO surface area: | 2284.52701919 | |
| COSMO surface volume: | 7024.40817662 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -404.309842 | eV |
| Kinetic Energy | 316.381045 | eV |
| Coulomb (Steric+OrbInt) Energy | 20.361582 | eV |
| XC Energy | -389.409456 | eV |
| Solvation | -4.181576 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -461.158252 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061535 |
| Orthogonalized Fragments: | 0.00056827489554 |
| SCF: | 0.00036818745588 |
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
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 39.35210809 | -18.58177145 | 157.06304485 | 22.83250341 | 26.33783221 | -62.18461150 |
Timing
| Factor | |
|---|---|
| Cpu | 187256.80350500 |
| System | 624.04650100 |
| Elapsed | 198177.41246486 |
Input file
Report data
This HTML file
