GENERAL INFO
| Title: | C70 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200481 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C27H35Cl2N2OPRuS |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | Cl2 | 2.471470 |
| Ru1 | Cl3 | 2.471329 |
| Ru1 | P4 | 2.284164 |
| Ru1 | S61 | 2.239545 |
| Ru1 | N28 | 2.198583 |
| Ru1 | N5 | 2.186508 |
| P4 | C49 | 1.844844 |
| P4 | C7 | 1.842016 |
| P4 | C17 | 1.836438 |
| N5 | C35 | 1.481217 |
| N5 | C46 | 1.476749 |
| N5 | H6 | 1.026683 |
| C7 | C16 | 1.412996 |
| C7 | C8 | 1.400803 |
| C8 | C10 | 1.394321 |
| C8 | H9 | 1.092571 |
| C10 | C12 | 1.392133 |
| C10 | H11 | 1.092619 |
| C12 | C14 | 1.393461 |
| C12 | H13 | 1.092511 |
| C14 | C16 | 1.399767 |
| C14 | H15 | 1.094048 |
| C16 | C46 | 1.503701 |
| C17 | C18 | 1.405105 |
| C17 | C26 | 1.400810 |
| C18 | C20 | 1.393323 |
| C18 | H19 | 1.092275 |
| C20 | C22 | 1.396119 |
| C20 | H21 | 1.093039 |
| C22 | C24 | 1.394059 |
| C22 | H23 | 1.092925 |
| C24 | C26 | 1.395151 |
| C24 | H25 | 1.092890 |
| C26 | H27 | 1.092167 |
| N28 | C30 | 1.472306 |
| N28 | H70 | 1.024606 |
| N28 | H29 | 1.020781 |
| C30 | C35 | 1.525702 |
| C30 | C31 | 1.521510 |
| C30 | H36 | 1.106105 |
| C31 | C32 | 1.519453 |
| C31 | H38 | 1.105559 |
| C31 | H37 | 1.101580 |
| C32 | C33 | 1.519729 |
| C32 | H40 | 1.104347 |
| C32 | H39 | 1.100478 |
| C33 | C34 | 1.521139 |
| C33 | H42 | 1.104326 |
| C33 | H41 | 1.100442 |
| C34 | C35 | 1.525048 |
| C34 | H44 | 1.105961 |
| C34 | H43 | 1.099731 |
| C35 | H45 | 1.105473 |
| C46 | H48 | 1.103122 |
| C46 | H47 | 1.100509 |
| C49 | C51 | 1.403741 |
| C49 | C50 | 1.402638 |
| C50 | C52 | 1.395658 |
| C50 | H55 | 1.093017 |
| C51 | C53 | 1.393808 |
| C51 | H56 | 1.092888 |
| C52 | C54 | 1.393947 |
| C52 | H57 | 1.093032 |
| C53 | C54 | 1.395432 |
| C53 | H58 | 1.093209 |
| C54 | H59 | 1.093106 |
| C60 | S61 | 1.799879 |
| C60 | H66 | 1.097659 |
| C60 | H64 | 1.096679 |
| C60 | H65 | 1.096194 |
| S61 | C63 | 1.804123 |
| S61 | O62 | 1.505460 |
| C63 | H69 | 1.097544 |
| C63 | H67 | 1.097147 |
| C63 | H68 | 1.097131 |
Solvation input
| CPCM Dielectric | -0.03867060Eh |
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 |
| S | 2.4900 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2989.65232947 | Eh |
| Nuclear Repulsion | 5477.22911101 | Eh |
| Electronic Energy | -8466.88144048 | Eh |
| One Electron Energy | -15051.78950337 | Eh |
| Two Electron Energy | 6584.90806289 | Eh |
| Potential Energy | -5911.11183511 | Eh |
| Kinetic Energy | 2921.45950564 | Eh |
| Virial Ratio | 2.02334204 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.75481 | 26.08655 | 2.33174 |
| y | 52.53544 | -52.21249 | 0.32295 |
| z | -3.75578 | 2.53222 | -1.22356 |
| μ [Debye] | 6.74339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2989.65232947 | Eh |
| Final Single Point Energy | -2989.65232947 | |
| CPCM Dielectric | -0.0386706 | Eh |
| Nuclear Repulsion | 5477.22911101 | Eh |
Report data
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