GENERAL INFO
| Title: | C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200541 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C33H32Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl71 | 2.479936 |
| Ru1 | Cl72 | 2.476487 |
| Ru1 | P3 | 2.283789 |
| Ru1 | P2 | 2.253097 |
| Ru1 | N5 | 2.176442 |
| Ru1 | N4 | 2.068094 |
| P2 | C31 | 1.874591 |
| P2 | C32 | 1.834756 |
| P2 | C10 | 1.829133 |
| P3 | C11 | 1.864126 |
| P3 | C57 | 1.833086 |
| P3 | C20 | 1.830560 |
| N4 | C19 | 1.350894 |
| N4 | C18 | 1.350660 |
| N5 | C7 | 1.489559 |
| N5 | C22 | 1.474366 |
| N5 | H70 | 1.023970 |
| C6 | C24 | 1.394700 |
| C6 | C18 | 1.391690 |
| C6 | H28 | 1.091422 |
| C7 | C11 | 1.527118 |
| C7 | H9 | 1.099879 |
| C7 | H8 | 1.099630 |
| C10 | C39 | 1.402482 |
| C10 | C49 | 1.398626 |
| C11 | H12 | 1.101461 |
| C11 | H13 | 1.100593 |
| C14 | C20 | 1.398599 |
| C14 | C51 | 1.395072 |
| C14 | H15 | 1.093841 |
| C16 | C20 | 1.402662 |
| C16 | C53 | 1.393535 |
| C16 | H17 | 1.094773 |
| C18 | C22 | 1.503259 |
| C19 | C31 | 1.496836 |
| C19 | C35 | 1.395844 |
| H21 | C22 | 1.102820 |
| C22 | H23 | 1.102041 |
| C24 | C35 | 1.392778 |
| C24 | H25 | 1.092015 |
| C26 | C45 | 1.396876 |
| C26 | C55 | 1.394474 |
| C26 | H27 | 1.092915 |
| C29 | C32 | 1.402731 |
| C29 | C41 | 1.393082 |
| C29 | H30 | 1.094283 |
| C31 | H69 | 1.104009 |
| C31 | H68 | 1.100612 |
| C32 | C33 | 1.402141 |
| C33 | C47 | 1.395046 |
| C33 | H34 | 1.094598 |
| C35 | H36 | 1.091476 |
| C37 | C41 | 1.395776 |
| C37 | C47 | 1.394619 |
| C37 | H38 | 1.092747 |
| C39 | C45 | 1.393560 |
| C39 | H40 | 1.094836 |
| C41 | H42 | 1.092845 |
| C43 | C53 | 1.396750 |
| C43 | C51 | 1.394454 |
| C43 | H44 | 1.092947 |
| C45 | H46 | 1.092909 |
| C47 | H48 | 1.093106 |
| C49 | C55 | 1.394883 |
| C49 | H50 | 1.094149 |
| C51 | H52 | 1.093170 |
| C53 | H54 | 1.092911 |
| C55 | H56 | 1.093206 |
| C57 | C60 | 1.403103 |
| C57 | C58 | 1.402556 |
| C58 | C62 | 1.393556 |
| C58 | H59 | 1.093479 |
| C60 | C64 | 1.394565 |
| C60 | H61 | 1.094505 |
| C62 | C66 | 1.395238 |
| C62 | H63 | 1.092849 |
| C64 | C66 | 1.394755 |
| C64 | H65 | 1.093121 |
| C66 | H67 | 1.092694 |
Solvation input
| CPCM Dielectric | -0.04538926Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3084.45813552 | Eh |
| Nuclear Repulsion | 6171.28273478 | Eh |
| Electronic Energy | -9255.74087031 | Eh |
| One Electron Energy | -16562.77934583 | Eh |
| Two Electron Energy | 7307.03847553 | Eh |
| Potential Energy | -6100.25125918 | Eh |
| Kinetic Energy | 3015.79312365 | Eh |
| Virial Ratio | 2.02276848 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.40341 | 36.32625 | 0.92283 |
| y | 70.25522 | -71.26642 | -1.01121 |
| z | 5.79245 | -5.78132 | 0.01113 |
| μ [Debye] | 3.47984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3084.45813552 | Eh |
| Final Single Point Energy | -3084.45813552 | |
| CPCM Dielectric | -0.04538926 | Eh |
| Nuclear Repulsion | 6171.28273478 | Eh |
Report data
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