GENERAL INFO
| Title: | C76 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200475 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C25H33ClNPRu |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.538455 |
| Ru1 | P9 | 2.328227 |
| Ru1 | C13 | 2.179362 |
| Ru1 | C14 | 2.166923 |
| Ru1 | C11 | 2.147947 |
| Ru1 | C10 | 2.124558 |
| Ru1 | C12 | 2.113993 |
| N3 | C5 | 1.471727 |
| N3 | C59 | 1.459805 |
| N3 | H4 | 1.022065 |
| C5 | C8 | 1.510009 |
| C5 | H6 | 1.105434 |
| C5 | H7 | 1.100526 |
| C8 | P9 | 1.856414 |
| C8 | H35 | 1.101768 |
| C8 | H36 | 1.099684 |
| P9 | C37 | 1.839588 |
| P9 | C48 | 1.836635 |
| C10 | C31 | 1.488607 |
| C10 | C11 | 1.448764 |
| C10 | C12 | 1.438725 |
| C11 | C15 | 1.488859 |
| C11 | C13 | 1.444859 |
| C12 | C27 | 1.487705 |
| C12 | C14 | 1.457804 |
| C13 | C19 | 1.487971 |
| C13 | C14 | 1.427854 |
| C14 | C23 | 1.486158 |
| C15 | H17 | 1.104405 |
| C15 | H18 | 1.100559 |
| C15 | H16 | 1.098511 |
| C19 | H21 | 1.102730 |
| C19 | H20 | 1.100653 |
| C19 | H22 | 1.097815 |
| C23 | H25 | 1.103351 |
| C23 | H24 | 1.099284 |
| C23 | H26 | 1.099230 |
| C27 | H28 | 1.103615 |
| C27 | H30 | 1.099901 |
| C27 | H29 | 1.098909 |
| C31 | H33 | 1.103067 |
| C31 | H32 | 1.099948 |
| C31 | H34 | 1.098860 |
| C37 | C38 | 1.403791 |
| C37 | C39 | 1.402467 |
| C38 | C40 | 1.393110 |
| C38 | H43 | 1.095106 |
| C39 | C41 | 1.395415 |
| C39 | H44 | 1.093514 |
| C40 | C42 | 1.396066 |
| C40 | H45 | 1.093099 |
| C41 | C42 | 1.394195 |
| C41 | H46 | 1.092976 |
| C42 | H47 | 1.092691 |
| C48 | C49 | 1.401252 |
| C48 | C50 | 1.400416 |
| C49 | C51 | 1.394681 |
| C49 | H54 | 1.094439 |
| C50 | C52 | 1.394420 |
| C50 | H55 | 1.094264 |
| C51 | C53 | 1.395841 |
| C51 | H56 | 1.093023 |
| C52 | C53 | 1.395038 |
| C52 | H57 | 1.092969 |
| C53 | H58 | 1.092991 |
| C59 | H60 | 1.104111 |
| C59 | H62 | 1.097512 |
| C59 | H61 | 1.095741 |
Solvation input
| CPCM Dielectric | -0.02805193Eh |
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 | -1923.76567374 | Eh |
| Nuclear Repulsion | 3725.56352932 | Eh |
| Electronic Energy | -5649.32920306 | Eh |
| One Electron Energy | -10083.82127683 | Eh |
| Two Electron Energy | 4434.49207377 | Eh |
| Potential Energy | -3781.60393375 | Eh |
| Kinetic Energy | 1857.83826001 | Eh |
| Virial Ratio | 2.03548609 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.89137 | 67.26908 | -0.62228 |
| y | 18.90772 | -15.93511 | 2.97261 |
| z | 1.96600 | -3.33681 | -1.37081 |
| μ [Debye] | 8.46948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1923.76567374 | Eh |
| Final Single Point Energy | -1923.76567374 | |
| CPCM Dielectric | -0.02805193 | Eh |
| Nuclear Repulsion | 3725.56352932 | Eh |
Report data
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