GENERAL INFO
| Title: | C18 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200533 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C40H34Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.506607 |
| C1 | N5 | 1.454499 |
| C1 | H8 | 1.102231 |
| C1 | H9 | 1.100875 |
| Ru2 | Cl80 | 2.489223 |
| Ru2 | Cl81 | 2.482935 |
| Ru2 | P35 | 2.322863 |
| Ru2 | P34 | 2.307461 |
| Ru2 | N5 | 2.112231 |
| Ru2 | N3 | 2.110201 |
| N3 | C4 | 1.459361 |
| N3 | C10 | 1.286311 |
| C4 | H7 | 1.103766 |
| C4 | H6 | 1.100547 |
| N5 | C12 | 1.286170 |
| C10 | C14 | 1.454545 |
| C10 | H11 | 1.101666 |
| C12 | C24 | 1.454002 |
| C12 | H13 | 1.101828 |
| C14 | C16 | 1.415389 |
| C14 | C15 | 1.412599 |
| C15 | C17 | 1.386113 |
| C15 | H20 | 1.093281 |
| C16 | P34 | 1.847476 |
| C16 | C18 | 1.401768 |
| C17 | C19 | 1.394651 |
| C17 | H21 | 1.092057 |
| C18 | C19 | 1.391789 |
| C18 | H22 | 1.093294 |
| C19 | H23 | 1.092324 |
| C24 | C26 | 1.414338 |
| C24 | C25 | 1.412449 |
| C25 | C27 | 1.385966 |
| C25 | H30 | 1.093305 |
| C26 | P35 | 1.854523 |
| C26 | C28 | 1.401742 |
| C27 | C29 | 1.395017 |
| C27 | H31 | 1.092056 |
| C28 | C29 | 1.391561 |
| C28 | H32 | 1.093612 |
| C29 | H33 | 1.092333 |
| P34 | C58 | 1.844332 |
| P34 | C69 | 1.842363 |
| P35 | C47 | 1.850801 |
| P35 | C36 | 1.843122 |
| C36 | C38 | 1.403966 |
| C36 | C37 | 1.402556 |
| C37 | C39 | 1.394308 |
| C37 | H42 | 1.092492 |
| C38 | C40 | 1.393575 |
| C38 | H43 | 1.090984 |
| C39 | C41 | 1.393700 |
| C39 | H44 | 1.092899 |
| C40 | C41 | 1.394487 |
| C40 | H45 | 1.092916 |
| C41 | H46 | 1.093102 |
| C47 | C49 | 1.403330 |
| C47 | C48 | 1.402605 |
| C48 | C50 | 1.394213 |
| C48 | H53 | 1.092550 |
| C49 | C51 | 1.394881 |
| C49 | H54 | 1.092212 |
| C50 | C52 | 1.394387 |
| C50 | H55 | 1.092977 |
| C51 | C52 | 1.394880 |
| C51 | H56 | 1.092997 |
| C52 | H57 | 1.092905 |
| C58 | C60 | 1.403076 |
| C58 | C59 | 1.402387 |
| C59 | C61 | 1.395323 |
| C59 | H64 | 1.093216 |
| C60 | C62 | 1.393273 |
| C60 | H65 | 1.094229 |
| C61 | C63 | 1.394127 |
| C61 | H66 | 1.093146 |
| C62 | C63 | 1.395434 |
| C62 | H67 | 1.093302 |
| C63 | H68 | 1.093143 |
| C69 | C71 | 1.400385 |
| C69 | C70 | 1.399158 |
| C70 | C72 | 1.395689 |
| C70 | H75 | 1.092622 |
| C71 | C73 | 1.391649 |
| C71 | H76 | 1.092235 |
| C72 | C74 | 1.393663 |
| C72 | H77 | 1.092923 |
| C73 | C74 | 1.395814 |
| C73 | H78 | 1.093288 |
| C74 | H79 | 1.092712 |
Solvation input
| CPCM Dielectric | -0.04358480Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Ru | 2.0700 |
| N | 1.8900 |
| H | 1.2000 |
| P | 2.1200 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3352.39221961 | Eh |
| Nuclear Repulsion | 7715.88844056 | Eh |
| Electronic Energy | -11068.28066017 | Eh |
| One Electron Energy | -20008.44435068 | Eh |
| Two Electron Energy | 8940.16369051 | Eh |
| Potential Energy | -6635.26320081 | Eh |
| Kinetic Energy | 3282.87098120 | Eh |
| Virial Ratio | 2.02117696 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.76943 | -3.73809 | 0.03135 |
| y | 99.69132 | -99.82632 | -0.13500 |
| z | -14.71159 | 15.14581 | 0.43421 |
| μ [Debye] | 1.15854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3352.39221961 | Eh |
| Final Single Point Energy | -3352.39221961 | |
| CPCM Dielectric | -0.0435848 | Eh |
| Nuclear Repulsion | 7715.88844056 | Eh |
Report data
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