GENERAL INFO
| Title: | /Explicit_Counterions Hole-A-K5_PW11Ru(H2O)O39 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304593 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H2K5O40PRuW11 |
| 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: | 2134.04151589 | |
| COSMO surface volume: | 6433.16301216 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -414.135456 | eV |
| Kinetic Energy | 294.924085 | eV |
| Coulomb (Steric+OrbInt) Energy | 47.918155 | eV |
| XC Energy | -386.912391 | eV |
| Solvation | -3.577972 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -461.783577 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061720 |
| Orthogonalized Fragments: | 0.00057500232842 |
| SCF: | 0.00037685810526 |
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 |
|---|---|---|---|---|---|
| 2.44756835 | 7.16191802 | -32.21810489 | -116.51968603 | 49.06795863 | 114.07211768 |
Timing
| Factor | |
|---|---|
| Cpu | 174195.43966600 |
| System | 590.45306800 |
| Elapsed | 176108.66815615 |
Input file
Report data
This HTML file
