GENERAL INFO
| Title: | /Explicit_Counterions/Alkali_Metals Na7_PW11O39_ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312989 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H2Na7O40PW11 |
| 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: | 1985.24936443 | |
| COSMO surface volume: | 5964.44295698 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -406.929057 | eV |
| Kinetic Energy | 312.690704 | eV |
| Coulomb (Steric+OrbInt) Energy | 24.867513 | eV |
| XC Energy | -386.953238 | eV |
| Solvation | -3.663552 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -459.987642 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061534 |
| Orthogonalized Fragments: | 0.00057509132903 |
| SCF: | 0.00037324486904 |
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 |
|---|---|---|---|---|---|
| 32.19988712 | -10.63872396 | 99.92963773 | 11.60357705 | 14.41212855 | -43.80346418 |
Timing
| Factor | |
|---|---|
| Cpu | 103925.05469200 |
| System | 462.43770400 |
| Elapsed | 120293.67919302 |
Input file
Report data
This HTML file
