GENERAL INFO
| Title: | C59 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200492 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C33H34Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.494584 |
| Ru1 | Cl2 | 2.471346 |
| Ru1 | P4 | 2.288873 |
| Ru1 | P30 | 2.275328 |
| Ru1 | N5 | 2.210844 |
| Ru1 | N35 | 2.189180 |
| P4 | C58 | 1.854788 |
| P4 | C19 | 1.847311 |
| P4 | C8 | 1.834430 |
| N5 | C31 | 1.464062 |
| N5 | H6 | 1.022957 |
| N5 | H7 | 1.020333 |
| C8 | C17 | 1.405034 |
| C8 | C9 | 1.400485 |
| C9 | C11 | 1.395618 |
| C9 | H10 | 1.092719 |
| C11 | C13 | 1.394244 |
| C11 | H12 | 1.092850 |
| C13 | C15 | 1.396164 |
| C13 | H14 | 1.092683 |
| C15 | C17 | 1.393622 |
| C15 | H16 | 1.092943 |
| C17 | H18 | 1.096004 |
| C19 | C20 | 1.402879 |
| C19 | C28 | 1.402329 |
| C20 | C22 | 1.395331 |
| C20 | H21 | 1.093304 |
| C22 | C24 | 1.394429 |
| C22 | H23 | 1.093082 |
| C24 | C26 | 1.394847 |
| C24 | H25 | 1.092989 |
| C26 | C28 | 1.394408 |
| C26 | H27 | 1.093327 |
| C28 | H29 | 1.091053 |
| P30 | C63 | 1.854470 |
| P30 | C36 | 1.848518 |
| P30 | C47 | 1.835377 |
| C31 | C34 | 1.494227 |
| C31 | H32 | 1.101363 |
| C31 | H33 | 1.100622 |
| C34 | C68 | 1.395300 |
| C34 | N35 | 1.349988 |
| N35 | C72 | 1.342222 |
| C36 | C37 | 1.404908 |
| C36 | C45 | 1.400235 |
| C37 | C39 | 1.392531 |
| C37 | H38 | 1.096294 |
| C39 | C41 | 1.396562 |
| C39 | H40 | 1.093172 |
| C41 | C43 | 1.393639 |
| C41 | H42 | 1.092907 |
| C43 | C45 | 1.396966 |
| C43 | H44 | 1.093065 |
| C45 | H46 | 1.092982 |
| C47 | C48 | 1.405443 |
| C47 | C56 | 1.401021 |
| C48 | C50 | 1.392365 |
| C48 | H49 | 1.093153 |
| C50 | C52 | 1.396718 |
| C50 | H51 | 1.092956 |
| C52 | C54 | 1.393648 |
| C52 | H53 | 1.092877 |
| C54 | C56 | 1.396468 |
| C54 | H55 | 1.092921 |
| C56 | H57 | 1.093026 |
| C58 | C60 | 1.519473 |
| C58 | H59 | 1.102451 |
| C58 | H66 | 1.102363 |
| C60 | C63 | 1.529463 |
| C60 | H61 | 1.102206 |
| C60 | H62 | 1.099030 |
| C63 | H64 | 1.102007 |
| C63 | H65 | 1.099654 |
| C67 | C69 | 1.392887 |
| C67 | C68 | 1.390627 |
| C67 | H74 | 1.092094 |
| C68 | H70 | 1.091820 |
| C69 | C72 | 1.388617 |
| C69 | H71 | 1.091222 |
| C72 | H73 | 1.091329 |
Solvation input
| CPCM Dielectric | -0.03802182Eh |
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 | -3085.65334954 | Eh |
| Nuclear Repulsion | 6232.93007547 | Eh |
| Electronic Energy | -9318.58342501 | Eh |
| One Electron Energy | -16687.15050127 | Eh |
| Two Electron Energy | 7368.56707626 | Eh |
| Potential Energy | -6102.69601458 | Eh |
| Kinetic Energy | 3017.04266504 | Eh |
| Virial Ratio | 2.02274104 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.05683 | -11.42426 | -0.36743 |
| y | 54.31861 | -54.99201 | -0.67340 |
| z | 22.66019 | -22.73915 | -0.07896 |
| μ [Debye] | 1.96017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3085.65334954 | Eh |
| Final Single Point Energy | -3085.65334954 | |
| CPCM Dielectric | -0.03802182 | Eh |
| Nuclear Repulsion | 6232.93007547 | Eh |
Report data
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