GENERAL INFO
| Title: | C45 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200506 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C33H40Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.490195 |
| Ru1 | Cl2 | 2.476190 |
| Ru1 | P4 | 2.270904 |
| Ru1 | P30 | 2.260851 |
| Ru1 | N5 | 2.218541 |
| Ru1 | N31 | 2.212676 |
| P4 | C56 | 1.858900 |
| P4 | C19 | 1.847832 |
| P4 | C8 | 1.835248 |
| N5 | C70 | 1.471322 |
| N5 | H6 | 1.023595 |
| N5 | H7 | 1.021244 |
| C8 | C17 | 1.404782 |
| C8 | C9 | 1.400685 |
| C9 | C11 | 1.395619 |
| C9 | H10 | 1.092941 |
| C11 | C13 | 1.394401 |
| C11 | H12 | 1.092940 |
| C13 | C15 | 1.396335 |
| C13 | H14 | 1.092737 |
| C15 | C17 | 1.393649 |
| C15 | H16 | 1.093063 |
| C17 | H18 | 1.095918 |
| C19 | C20 | 1.403684 |
| C19 | C28 | 1.401601 |
| C20 | C22 | 1.394538 |
| C20 | H21 | 1.094013 |
| C22 | C24 | 1.395304 |
| C22 | H23 | 1.093140 |
| C24 | C26 | 1.394441 |
| C24 | H25 | 1.093045 |
| C26 | C28 | 1.395494 |
| C26 | H27 | 1.093418 |
| C28 | H29 | 1.091789 |
| P30 | C61 | 1.853413 |
| P30 | C34 | 1.849289 |
| P30 | C45 | 1.837837 |
| N31 | C65 | 1.470976 |
| N31 | H32 | 1.023876 |
| N31 | H33 | 1.021305 |
| C34 | C35 | 1.405831 |
| C34 | C43 | 1.400864 |
| C35 | C37 | 1.392819 |
| C35 | H36 | 1.096895 |
| C37 | C39 | 1.396336 |
| C37 | H38 | 1.093156 |
| C39 | C41 | 1.393417 |
| C39 | H40 | 1.092808 |
| C41 | C43 | 1.396785 |
| C41 | H42 | 1.093044 |
| C43 | H44 | 1.092534 |
| C45 | C46 | 1.405963 |
| C45 | C54 | 1.401685 |
| C46 | C48 | 1.392545 |
| C46 | H47 | 1.092217 |
| C48 | C50 | 1.396401 |
| C48 | H49 | 1.093038 |
| C50 | C52 | 1.393433 |
| C50 | H51 | 1.092894 |
| C52 | C54 | 1.396349 |
| C52 | H53 | 1.092918 |
| C54 | H55 | 1.092669 |
| C56 | C58 | 1.521050 |
| C56 | H64 | 1.102431 |
| C56 | H57 | 1.102342 |
| C58 | C61 | 1.531284 |
| C58 | H59 | 1.102287 |
| C58 | H60 | 1.099050 |
| C61 | H62 | 1.101938 |
| C61 | H63 | 1.100050 |
| C65 | C70 | 1.522886 |
| C65 | C66 | 1.521394 |
| C65 | H71 | 1.104897 |
| C66 | C67 | 1.521061 |
| C66 | H73 | 1.105902 |
| C66 | H72 | 1.101713 |
| C67 | C68 | 1.521250 |
| C67 | H75 | 1.104498 |
| C67 | H74 | 1.100685 |
| C68 | C69 | 1.521104 |
| C68 | H77 | 1.104534 |
| C68 | H76 | 1.100682 |
| C69 | C70 | 1.521566 |
| C69 | H79 | 1.105753 |
| C69 | H78 | 1.101729 |
| C70 | H80 | 1.105727 |
Solvation input
| CPCM Dielectric | -0.03323358Eh |
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 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3089.26519762 | Eh |
| Nuclear Repulsion | 6349.18366575 | Eh |
| Electronic Energy | -9438.44886338 | Eh |
| One Electron Energy | -16922.83308767 | Eh |
| Two Electron Energy | 7484.38422429 | Eh |
| Potential Energy | -6109.85519535 | Eh |
| Kinetic Energy | 3020.58999773 | Eh |
| Virial Ratio | 2.02273569 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.59985 | -20.02484 | -0.42499 |
| y | 11.37504 | -11.62580 | -0.25076 |
| z | -1.57712 | 1.80930 | 0.23219 |
| μ [Debye] | 1.38618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3089.26519762 | Eh |
| Final Single Point Energy | -3089.26519762 | |
| CPCM Dielectric | -0.03323358 | Eh |
| Nuclear Repulsion | 6349.18366575 | Eh |
Report data
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