GENERAL INFO
| Title: | Ru_KP_CN_DMFA_1c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228170 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | C12H8Cl4N4Ru |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -171.6148 | eV |
| Kinetic Energy | 227.7234 | eV |
| Coulomb (Steric+OrbInt) Energy | -58.8799 | eV |
| XC Energy | -233.4653 | eV |
| Solvation | -2.7783 | eV |
| Total Bonding Energy | -239.0150 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000003927536 |
| Orthogonalized Fragments: | 0.00074018351994 |
| SCF: | 0.00054249534049 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 421.86310355 | -175.50615793 | -65.37624669 | -560.06736202 | -540.67031509 | 138.20425846 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000 | 0.75654 |
Timing
| Factor | |
|---|---|
| Cpu | 1497.97 |
| System | 23.52 |
| Elapsed | 1526.62 |
Report data
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