| Title: | Ru_KP_Me_DMFA_2c+4c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228165 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | C12H14Cl4N2Ru |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Charge: | -1 |
| Multiplicity: | 1 |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.13000 | Å |
| Dielectric Constant (EPSL) | 37.00000 | |
| 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 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -162.3747 | eV |
| Kinetic Energy | 292.5771 | eV |
| Coulomb (Steric+OrbInt) Energy | -118.5553 | eV |
| XC Energy | -240.9134 | eV |
| Solvation | -3.0244 | eV |
| Total Bonding Energy | -259.9895 | eV |
| Sum-of-Fragments: | 0.00000003659341 |
| Orthogonalized Fragments: | 0.00066443139186 |
| SCF: |