GENERAL INFO
| Title: | C83 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200468 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C24H31ClN2Ru |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.555206 |
| Ru1 | N3 | 2.268941 |
| Ru1 | N7 | 2.251737 |
| Ru1 | C12 | 2.107317 |
| Ru1 | C10 | 2.105326 |
| Ru1 | C11 | 2.105292 |
| Ru1 | C8 | 2.100191 |
| Ru1 | C9 | 2.095544 |
| N3 | C4 | 1.488798 |
| N3 | H37 | 1.020594 |
| N3 | H34 | 1.019422 |
| C4 | C6 | 1.528945 |
| C4 | C49 | 1.518794 |
| C4 | H5 | 1.104005 |
| C6 | C38 | 1.515103 |
| C6 | N7 | 1.477694 |
| C6 | H33 | 1.105785 |
| N7 | H36 | 1.024846 |
| N7 | H35 | 1.020161 |
| C8 | C29 | 1.487950 |
| C8 | C10 | 1.453711 |
| C8 | C9 | 1.442022 |
| C9 | C13 | 1.487990 |
| C9 | C11 | 1.452423 |
| C10 | C25 | 1.488629 |
| C10 | C12 | 1.440974 |
| C11 | C17 | 1.488602 |
| C11 | C12 | 1.443658 |
| C12 | C21 | 1.486829 |
| C13 | H15 | 1.103596 |
| C13 | H16 | 1.101240 |
| C13 | H14 | 1.098985 |
| C17 | H19 | 1.104473 |
| C17 | H18 | 1.100448 |
| C17 | H20 | 1.099458 |
| C21 | H23 | 1.103314 |
| C21 | H24 | 1.098257 |
| C21 | H22 | 1.097994 |
| C25 | H26 | 1.104302 |
| C25 | H27 | 1.100318 |
| C25 | H28 | 1.099122 |
| C29 | H31 | 1.104221 |
| C29 | H30 | 1.100530 |
| C29 | H32 | 1.099775 |
| C38 | C40 | 1.403661 |
| C38 | C39 | 1.398698 |
| C39 | C41 | 1.396526 |
| C39 | H44 | 1.092183 |
| C40 | C42 | 1.392204 |
| C40 | H45 | 1.095233 |
| C41 | C43 | 1.393179 |
| C41 | H46 | 1.093026 |
| C42 | C43 | 1.395904 |
| C42 | H47 | 1.092797 |
| C43 | H48 | 1.092584 |
| C49 | C51 | 1.403197 |
| C49 | C50 | 1.398845 |
| C50 | C52 | 1.395662 |
| C50 | H55 | 1.092520 |
| C51 | C53 | 1.391740 |
| C51 | H56 | 1.094780 |
| C52 | C54 | 1.392698 |
| C52 | H57 | 1.092775 |
| C53 | C54 | 1.395538 |
| C53 | H58 | 1.092803 |
| C54 | H59 | 1.092569 |
Solvation input
| CPCM Dielectric | -0.03609320Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| Cl | 2.3800 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1597.86207543 | Eh |
| Nuclear Repulsion | 3252.48385247 | Eh |
| Electronic Energy | -4850.34592789 | Eh |
| One Electron Energy | -8687.41420205 | Eh |
| Two Electron Energy | 3837.06827416 | Eh |
| Potential Energy | -3130.53079253 | Eh |
| Kinetic Energy | 1532.66871711 | Eh |
| Virial Ratio | 2.04253584 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.74513 | -25.55019 | -0.80506 |
| y | 64.17057 | -60.90581 | 3.26476 |
| z | 7.49031 | -6.68042 | 0.80990 |
| μ [Debye] | 8.79135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1597.86207543 | Eh |
| Final Single Point Energy | -1597.86207543 | |
| CPCM Dielectric | -0.0360932 | Eh |
| Nuclear Repulsion | 3252.48385247 | Eh |
Report data
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