GENERAL INFO
| Title: | /Orca 1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217024 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C20H36ClN2OPRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P4 | 2.282451 |
| Ru1 | N7 | 2.142166 |
| Ru1 | C22 | 1.822557 |
| Ru1 | H2 | 1.596749 |
| P4 | C23 | 1.903178 |
| P4 | C36 | 1.902202 |
| P4 | C8 | 1.861286 |
| O5 | C22 | 1.172434 |
| N6 | C56 | 1.484598 |
| N6 | C49 | 1.484269 |
| N6 | C19 | 1.480317 |
| N7 | C11 | 1.349149 |
| N7 | C18 | 1.345407 |
| C8 | C11 | 1.495574 |
| C8 | H9 | 1.104520 |
| C8 | H10 | 1.101004 |
| C11 | C12 | 1.395327 |
| C12 | C14 | 1.392874 |
| C12 | H13 | 1.091278 |
| C14 | C16 | 1.392971 |
| C14 | H15 | 1.092156 |
| C16 | C18 | 1.393644 |
| C16 | H17 | 1.091358 |
| C18 | C19 | 1.497778 |
| C19 | H21 | 1.104257 |
| C19 | H20 | 1.102108 |
| C23 | C32 | 1.531170 |
| C23 | C24 | 1.528125 |
| C23 | C28 | 1.525154 |
| C24 | H25 | 1.102239 |
| C24 | H26 | 1.099348 |
| C24 | H27 | 1.098674 |
| C28 | H29 | 1.102533 |
| C28 | H31 | 1.100620 |
| C28 | H30 | 1.098355 |
| C32 | H35 | 1.101961 |
| C32 | H33 | 1.100735 |
| C32 | H34 | 1.099842 |
| C36 | C41 | 1.529599 |
| C36 | C45 | 1.528737 |
| C36 | C37 | 1.527914 |
| C37 | H40 | 1.101622 |
| C37 | H39 | 1.100360 |
| C37 | H38 | 1.098352 |
| C41 | H42 | 1.101771 |
| C41 | H43 | 1.099573 |
| C41 | H44 | 1.095241 |
| C45 | H48 | 1.101840 |
| C45 | H47 | 1.100430 |
| C45 | H46 | 1.097984 |
| C49 | C52 | 1.506718 |
| C49 | H51 | 1.107502 |
| C49 | H50 | 1.101332 |
| C52 | H55 | 1.099960 |
| C52 | H53 | 1.099085 |
| C52 | H54 | 1.098437 |
| C56 | C59 | 1.512800 |
| C56 | H57 | 1.099673 |
| C56 | H58 | 1.098992 |
| C59 | H60 | 1.100030 |
| C59 | H62 | 1.099647 |
| C59 | H61 | 1.098599 |
Solvation input
| CPCM Dielectric | -0.02942087Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| Cl | 2.3800 |
| P | 2.1200 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1865.03700367 | Eh |
| Nuclear Repulsion | 3417.05670504 | Eh |
| Electronic Energy | -5282.09370872 | Eh |
| One Electron Energy | -9391.08026716 | Eh |
| Two Electron Energy | 4108.98655844 | Eh |
| Potential Energy | -3664.15982216 | Eh |
| Kinetic Energy | 1799.12281849 | Eh |
| Virial Ratio | 2.03663685 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.48650 | -24.36909 | 1.11742 |
| y | -23.33373 | 24.77192 | 1.43819 |
| z | -41.66906 | 37.42169 | -4.24737 |
| μ [Debye] | 11.74661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1865.03700367 | Eh |
| CPCM Dielectric | -0.02942087 | Eh |
| Nuclear Repulsion | 3417.05670504 | Eh |
Report data
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