GENERAL INFO
| Title: | Ru_NAMI_Me_WAT_1c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254790 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | C8H13Cl4NORuS |
| 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: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -130.7236 | eV |
| Kinetic Energy | 193.3311 | eV |
| Coulomb (Steric+OrbInt) Energy | -61.3948 | eV |
| XC Energy | -199.5765 | eV |
| Solvation | -3.0519 | eV |
| Total Bonding Energy | -201.4156 | eV |
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 |
|---|---|---|---|---|---|
| 45.13684978 | -20.35335876 | 4.28510376 | -22.64991977 | 7.03295438 | -22.48693000 |
Timing
| Factor | |
|---|---|
| Cpu | 398.87 |
| System | 4.02 |
| Elapsed | 403.34 |
Report data
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