GENERAL INFO
| Title: | C35 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200516 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C27H29Cl2N2PRuS |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl10 | 2.493241 |
| Ru1 | Cl9 | 2.473596 |
| Ru1 | S2 | 2.404160 |
| Ru1 | P30 | 2.288746 |
| Ru1 | N3 | 2.182935 |
| Ru1 | N11 | 2.096850 |
| S2 | C7 | 1.841403 |
| S2 | C24 | 1.805245 |
| N3 | C4 | 1.477227 |
| N3 | C5 | 1.459633 |
| N3 | H25 | 1.023459 |
| C4 | C7 | 1.509452 |
| C4 | H27 | 1.101659 |
| C4 | H29 | 1.099925 |
| C5 | C14 | 1.499941 |
| C5 | H28 | 1.103407 |
| C5 | H26 | 1.102541 |
| H6 | C7 | 1.100273 |
| C7 | H8 | 1.100477 |
| N11 | C14 | 1.361947 |
| N11 | C13 | 1.346727 |
| C12 | C15 | 1.392238 |
| C12 | C13 | 1.387563 |
| C12 | H17 | 1.090871 |
| C13 | H20 | 1.090932 |
| C14 | C18 | 1.392791 |
| C15 | C18 | 1.391454 |
| C15 | H16 | 1.091675 |
| C18 | H19 | 1.091817 |
| H21 | C24 | 1.098235 |
| H22 | C24 | 1.097360 |
| H23 | C24 | 1.097971 |
| P30 | C31 | 1.854179 |
| P30 | C42 | 1.849685 |
| P30 | C53 | 1.837107 |
| C31 | C32 | 1.404461 |
| C31 | C33 | 1.398561 |
| C32 | C34 | 1.392158 |
| C32 | H37 | 1.095018 |
| C33 | C35 | 1.396925 |
| C33 | H38 | 1.092357 |
| C34 | C36 | 1.397082 |
| C34 | H39 | 1.092932 |
| C35 | C36 | 1.393075 |
| C35 | H40 | 1.092993 |
| C36 | H41 | 1.092962 |
| C42 | C44 | 1.404051 |
| C42 | C43 | 1.401260 |
| C43 | C45 | 1.396377 |
| C43 | H48 | 1.093021 |
| C44 | C46 | 1.393280 |
| C44 | H49 | 1.095878 |
| C45 | C47 | 1.394412 |
| C45 | H50 | 1.093069 |
| C46 | C47 | 1.395876 |
| C46 | H51 | 1.093025 |
| C47 | H52 | 1.092868 |
| C53 | C55 | 1.403777 |
| C53 | C54 | 1.401733 |
| C54 | C56 | 1.395757 |
| C54 | H59 | 1.094069 |
| C55 | C57 | 1.392177 |
| C55 | H60 | 1.093305 |
| C56 | C58 | 1.393849 |
| C56 | H61 | 1.092924 |
| C57 | C58 | 1.396000 |
| C57 | H62 | 1.092960 |
| C58 | H63 | 1.092854 |
Solvation input
| CPCM Dielectric | -0.03895496Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2910.80361097 | Eh |
| Nuclear Repulsion | 5034.61394062 | Eh |
| Electronic Energy | -7945.41755158 | Eh |
| One Electron Energy | -14061.35108282 | Eh |
| Two Electron Energy | 6115.93353124 | Eh |
| Potential Energy | -5753.78956632 | Eh |
| Kinetic Energy | 2842.98595535 | Eh |
| Virial Ratio | 2.02385438 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -73.24597 | 74.88737 | 1.64140 |
| y | 33.50841 | -33.01652 | 0.49189 |
| z | -22.11834 | 21.24247 | -0.87587 |
| μ [Debye] | 4.89142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2910.80361097 | Eh |
| Final Single Point Energy | -2910.80361097 | |
| CPCM Dielectric | -0.03895496 | Eh |
| Nuclear Repulsion | 5034.61394062 | Eh |
Report data
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