GENERAL INFO
| Title: | C50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200501 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C40H40Cl2N2P2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl3 | 2.484770 |
| Ru1 | Cl2 | 2.476904 |
| Ru1 | P70 | 2.267104 |
| Ru1 | P36 | 2.254224 |
| Ru1 | N11 | 2.218877 |
| Ru1 | N4 | 2.202418 |
| N4 | C7 | 1.472605 |
| N4 | H5 | 1.023179 |
| N4 | H6 | 1.021465 |
| C7 | C9 | 1.538369 |
| C7 | C25 | 1.509328 |
| C7 | H8 | 1.103309 |
| C9 | C14 | 1.508904 |
| C9 | N11 | 1.473750 |
| C9 | H10 | 1.102714 |
| N11 | H12 | 1.022731 |
| N11 | H13 | 1.020598 |
| C14 | C16 | 1.401344 |
| C14 | C15 | 1.399032 |
| C15 | C17 | 1.394674 |
| C15 | H20 | 1.094284 |
| C16 | C18 | 1.393629 |
| C16 | H21 | 1.095762 |
| C17 | C19 | 1.394666 |
| C17 | H22 | 1.092804 |
| C18 | C19 | 1.395848 |
| C18 | H23 | 1.092832 |
| C19 | H24 | 1.092695 |
| C25 | C27 | 1.401439 |
| C25 | C26 | 1.398971 |
| C26 | C28 | 1.394679 |
| C26 | H31 | 1.094259 |
| C27 | C29 | 1.393610 |
| C27 | H32 | 1.095757 |
| C28 | C30 | 1.394657 |
| C28 | H33 | 1.092813 |
| C29 | C30 | 1.395801 |
| C29 | H34 | 1.092801 |
| C30 | H35 | 1.092721 |
| P36 | C37 | 1.850189 |
| P36 | C54 | 1.841857 |
| P36 | C43 | 1.825996 |
| C37 | C40 | 1.520125 |
| C37 | H39 | 1.101884 |
| C37 | H38 | 1.101450 |
| C40 | P70 | 1.869449 |
| C40 | H42 | 1.101057 |
| C40 | H41 | 1.100212 |
| C43 | C52 | 1.404581 |
| C43 | C44 | 1.400455 |
| C44 | C46 | 1.395522 |
| C44 | H45 | 1.092533 |
| C46 | C48 | 1.394376 |
| C46 | H47 | 1.092861 |
| C48 | C50 | 1.396261 |
| C48 | H49 | 1.092701 |
| C50 | C52 | 1.393184 |
| C50 | H51 | 1.092847 |
| C52 | H53 | 1.095966 |
| C54 | C55 | 1.403650 |
| C54 | C63 | 1.401179 |
| C55 | C57 | 1.394101 |
| C55 | H56 | 1.094455 |
| C57 | C59 | 1.396345 |
| C57 | H58 | 1.093054 |
| C59 | C61 | 1.394274 |
| C59 | H60 | 1.092970 |
| C61 | C63 | 1.395470 |
| C61 | H62 | 1.093572 |
| C63 | H64 | 1.093410 |
| H65 | C80 | 1.095206 |
| C66 | C68 | 1.397416 |
| C66 | C86 | 1.392815 |
| C66 | H67 | 1.093112 |
| C68 | C81 | 1.399240 |
| C68 | H69 | 1.092561 |
| P70 | C71 | 1.850753 |
| P70 | C81 | 1.843544 |
| C71 | C80 | 1.404389 |
| C71 | C72 | 1.398208 |
| C72 | C74 | 1.396961 |
| C72 | H73 | 1.091830 |
| C74 | C76 | 1.393125 |
| C74 | H75 | 1.093067 |
| C76 | C78 | 1.397008 |
| C76 | H77 | 1.092901 |
| C78 | C80 | 1.392369 |
| C78 | H79 | 1.092986 |
| C81 | C82 | 1.404070 |
| C82 | C84 | 1.390906 |
| C82 | H83 | 1.095374 |
| C84 | C86 | 1.396780 |
| C84 | H85 | 1.092860 |
| C86 | H87 | 1.092713 |
Solvation input
| CPCM Dielectric | -0.04338568Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| N | 1.8900 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3356.02877507 | Eh |
| Nuclear Repulsion | 7491.35363847 | Eh |
| Electronic Energy | -10847.38241354 | Eh |
| One Electron Energy | -19561.08884690 | Eh |
| Two Electron Energy | 8713.70643336 | Eh |
| Potential Energy | -6642.44238646 | Eh |
| Kinetic Energy | 3286.41361139 | Eh |
| Virial Ratio | 2.02118272 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.20881 | 20.91580 | -0.29300 |
| y | -3.56676 | 3.60853 | 0.04178 |
| z | 10.73856 | -11.02870 | -0.29014 |
| μ [Debye] | 1.05348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3356.02877507 | Eh |
| Final Single Point Energy | -3356.02877507 | |
| CPCM Dielectric | -0.04338568 | Eh |
| Nuclear Repulsion | 7491.35363847 | Eh |
Report data
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