GENERAL INFO
| Title: | PLANAR_EQ1_Orca_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485761 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Novotny, Jan |
| Formula: | C9H13Cl2N2O2Ru |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | N9 | 1.996430 |
| Ru1 | Cl15 | 2.324183 |
| Ru1 | N2 | 1.996188 |
| Ru1 | Cl8 | 2.324265 |
| Ru1 | O17 | 2.019503 |
| Ru1 | O16 | 2.019670 |
| N2 | C3 | 1.144977 |
| C3 | C4 | 1.441608 |
| C4 | H7 | 1.090460 |
| C4 | H6 | 1.090586 |
| C4 | H5 | 1.090576 |
| N9 | C10 | 1.144929 |
| C10 | C11 | 1.441665 |
| C11 | H13 | 1.090524 |
| C11 | H12 | 1.090649 |
| C11 | H14 | 1.090409 |
| O16 | C18 | 1.269382 |
| O17 | C19 | 1.269381 |
| C18 | C20 | 1.395812 |
| C18 | C21 | 1.496872 |
| C19 | C20 | 1.395783 |
| C19 | C22 | 1.496833 |
| C20 | H23 | 1.080288 |
| C21 | H26 | 1.091888 |
| C21 | H24 | 1.087473 |
| C21 | H25 | 1.091870 |
| C22 | H28 | 1.087457 |
| C22 | H29 | 1.091865 |
| C22 | H27 | 1.091853 |
Solvation input
| CPCM Dielectric | -0.04107825731358Eh |
Parameters: |
|
| Epsilon | 4.8030 |
| Refrac | 1.4459 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.4000 |
| N | 1.8600 |
| C | 2.0400 |
| H | 1.3200 |
| Cl | 2.1000 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1625.45018316140909 | Eh |
| Nuclear Repulsion | 1560.06888001930292 | Eh |
| Electronic Energy | -3185.47802464279584 | Eh |
| One Electron Energy | -5376.13617556980626 | Eh |
| Two Electron Energy | 2190.65815092701041 | Eh |
| Potential Energy | -3185.95162286885261 | Eh |
| Kinetic Energy | 1560.50143970744330 | Eh |
| Virial Ratio | 2.04162043161341 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.058354279 | -48.242559502 | 3.815794778 |
| y | -0.012883730 | 0.012772199 | -0.000111531 |
| z | 1.934787945 | -1.787217954 | 0.147569992 |
| μ [Debye] | 9.706229903 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1625.45018316 | Eh |
| Final Single Point Energy | -1625.45018316 | Eh |
| CPCM Dielectric | -0.04107826 | Eh |
| Nuclear Repulsion | 1560.06888002 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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