GENERAL INFO
| Title: | C02 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200549 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C38H36Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.491042 |
| Ru1 | Cl2 | 2.476550 |
| Ru1 | P4 | 2.304943 |
| Ru1 | P5 | 2.285406 |
| Ru1 | N7 | 2.198134 |
| Ru1 | N6 | 2.196058 |
| P4 | C10 | 1.853952 |
| P4 | C11 | 1.853654 |
| P4 | C8 | 1.836448 |
| P5 | C13 | 1.869528 |
| P5 | C9 | 1.841718 |
| P5 | C18 | 1.837163 |
| N6 | C21 | 1.466678 |
| N6 | C60 | 1.463972 |
| N6 | H81 | 1.025922 |
| N7 | C12 | 1.352380 |
| N7 | C71 | 1.342131 |
| C8 | C24 | 1.403782 |
| C8 | C19 | 1.402235 |
| C9 | C58 | 1.405283 |
| C9 | C48 | 1.397583 |
| C10 | C46 | 1.404214 |
| C10 | C63 | 1.400143 |
| C11 | C30 | 1.406582 |
| C11 | C16 | 1.396625 |
| C12 | C60 | 1.494774 |
| C12 | C67 | 1.394871 |
| C13 | C21 | 1.510777 |
| C13 | H15 | 1.102726 |
| C13 | H14 | 1.100185 |
| C16 | C54 | 1.398383 |
| C16 | H17 | 1.090165 |
| C18 | C36 | 1.402954 |
| C18 | C40 | 1.402109 |
| C19 | C34 | 1.394898 |
| C19 | H20 | 1.093442 |
| C21 | H23 | 1.104256 |
| C21 | H22 | 1.100976 |
| C24 | C52 | 1.393105 |
| C24 | H25 | 1.093250 |
| C26 | C56 | 1.397748 |
| C26 | C54 | 1.391774 |
| C26 | H27 | 1.093031 |
| C28 | C52 | 1.396020 |
| C28 | C34 | 1.394371 |
| C28 | H29 | 1.092977 |
| C30 | C56 | 1.391005 |
| C30 | H31 | 1.094761 |
| C32 | C44 | 1.396960 |
| C32 | C69 | 1.392988 |
| C32 | H33 | 1.092971 |
| C34 | H35 | 1.093068 |
| C36 | C42 | 1.393350 |
| C36 | H37 | 1.094508 |
| C38 | C73 | 1.395166 |
| C38 | C40 | 1.394858 |
| C38 | H39 | 1.092887 |
| C40 | H41 | 1.092202 |
| C42 | C73 | 1.395239 |
| C42 | H43 | 1.092995 |
| C44 | C58 | 1.392171 |
| C44 | H45 | 1.092910 |
| C46 | C50 | 1.392484 |
| C46 | H47 | 1.096094 |
| C48 | C69 | 1.397285 |
| C48 | H49 | 1.090278 |
| C50 | C75 | 1.396322 |
| C50 | H51 | 1.093122 |
| C52 | H53 | 1.092844 |
| C54 | H55 | 1.093255 |
| C56 | H57 | 1.092968 |
| C58 | H59 | 1.094868 |
| C60 | H61 | 1.102572 |
| C60 | H62 | 1.101474 |
| C63 | C65 | 1.396969 |
| C63 | H64 | 1.093075 |
| C65 | C75 | 1.393942 |
| C65 | H66 | 1.093105 |
| C67 | C77 | 1.390726 |
| C67 | H68 | 1.091681 |
| C69 | H70 | 1.093177 |
| C71 | C79 | 1.388939 |
| C71 | H72 | 1.090552 |
| C73 | H74 | 1.092881 |
| C75 | H76 | 1.092898 |
| C77 | C79 | 1.391989 |
| C77 | H78 | 1.092033 |
| C79 | H80 | 1.091182 |
Solvation input
| CPCM Dielectric | -0.04079357Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3277.39124198 | Eh |
| Nuclear Repulsion | 7321.89323022 | Eh |
| Electronic Energy | -10599.28447220 | Eh |
| One Electron Energy | -19119.93562264 | Eh |
| Two Electron Energy | 8520.65115044 | Eh |
| Potential Energy | -6485.51041682 | Eh |
| Kinetic Energy | 3208.11917484 | Eh |
| Virial Ratio | 2.02159273 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.12201 | -40.60763 | -0.48562 |
| y | 75.89562 | -77.00324 | -1.10762 |
| z | -1.61033 | 1.80842 | 0.19809 |
| μ [Debye] | 3.11502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3277.39124198 | Eh |
| Final Single Point Energy | -3277.39124198 | |
| CPCM Dielectric | -0.04079357 | Eh |
| Nuclear Repulsion | 7321.89323022 | Eh |
Report data
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