GENERAL INFO
| Title: | /Functional_Effect/Anionic_Model/M_=_Ru(III_II) SiW11Ru-II-(H2O)O39_6- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/304629 |
| Program: | AMS 2021.106 |
| Author: | Thompson, Jake |
| Formula: | H2O40RuSiW11 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -6 |
| 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: | 1729.98654344 | |
| COSMO surface volume: | 4608.88569909 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -389.331748 | eV |
| Kinetic Energy | 325.204944 | eV |
| Coulomb (Steric+OrbInt) Energy | 43.596800 | eV |
| XC Energy | -407.587435 | eV |
| Solvation | -44.318008 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -472.435439 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061749 |
| Orthogonalized Fragments: | 0.00053644265823 |
| SCF: | 0.00035013055921 |
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 |
|---|---|---|---|---|---|
| 1364.92400325 | -279.39563894 | 1521.93995523 | 1615.40919550 | 897.01978026 | -2980.33319875 |
Timing
| Factor | |
|---|---|
| Cpu | 161878.31136500 |
| System | 309.14254500 |
| Elapsed | 162984.85417104 |
Input file
Report data
This HTML file
