GENERAL INFO
| Title: | /Orca 3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217022 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C22H41N2O2PRu |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ru1 | P4 | 2.271708 |
| Ru1 | O3 | 2.191319 |
| Ru1 | N7 | 2.145210 |
| Ru1 | C22 | 1.818450 |
| Ru1 | H2 | 1.622887 |
| O3 | C63 | 1.366159 |
| P4 | C36 | 1.901710 |
| P4 | C23 | 1.901308 |
| P4 | C8 | 1.862847 |
| O5 | C22 | 1.175182 |
| N6 | C56 | 1.481248 |
| N6 | C49 | 1.481146 |
| N6 | C19 | 1.477952 |
| N7 | C11 | 1.347393 |
| N7 | C18 | 1.344544 |
| C8 | C11 | 1.495034 |
| C8 | H9 | 1.104451 |
| C8 | H10 | 1.101165 |
| C11 | C12 | 1.395781 |
| C12 | C14 | 1.393014 |
| C12 | H13 | 1.091294 |
| C14 | C16 | 1.392601 |
| C14 | H15 | 1.092270 |
| C16 | C18 | 1.394561 |
| C16 | H17 | 1.091458 |
| C18 | C19 | 1.497174 |
| C19 | H21 | 1.104439 |
| C19 | H20 | 1.101251 |
| C23 | C32 | 1.531641 |
| C23 | C24 | 1.528738 |
| C23 | C28 | 1.524320 |
| C24 | H25 | 1.102082 |
| C24 | H26 | 1.099522 |
| C24 | H27 | 1.097608 |
| C28 | H29 | 1.102822 |
| C28 | H31 | 1.100706 |
| C28 | H30 | 1.098749 |
| C32 | H34 | 1.104964 |
| C32 | H35 | 1.102660 |
| C32 | H33 | 1.101736 |
| C36 | C41 | 1.529825 |
| C36 | C37 | 1.527760 |
| C36 | C45 | 1.527465 |
| C37 | H40 | 1.101691 |
| C37 | H39 | 1.100481 |
| C37 | H38 | 1.098351 |
| C41 | H42 | 1.101950 |
| C41 | H43 | 1.099348 |
| C41 | H44 | 1.096160 |
| C45 | H48 | 1.102079 |
| C45 | H47 | 1.100220 |
| C45 | H46 | 1.098342 |
| C49 | C52 | 1.506863 |
| C49 | H51 | 1.108029 |
| C49 | H50 | 1.101681 |
| C52 | H55 | 1.099826 |
| C52 | H53 | 1.099241 |
| C52 | H54 | 1.098462 |
| C56 | C59 | 1.513078 |
| C56 | H57 | 1.099812 |
| C56 | H58 | 1.097973 |
| C59 | H60 | 1.100126 |
| C59 | H62 | 1.099834 |
| C59 | H61 | 1.098722 |
| C63 | C66 | 1.521008 |
| C63 | H64 | 1.123692 |
| C63 | H65 | 1.123120 |
| C66 | H69 | 1.103008 |
| C66 | H67 | 1.102036 |
| C66 | H68 | 1.101732 |
Solvation input
| CPCM Dielectric | -0.02106494Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Ru | 2.0700 |
| H | 1.2000 |
| O | 2.2940 |
| P | 2.1200 |
| N | 1.8900 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1559.21975840 | Eh |
| Nuclear Repulsion | 3639.17756272 | Eh |
| Electronic Energy | -5198.39732112 | Eh |
| One Electron Energy | -9407.97028870 | Eh |
| Two Electron Energy | 4209.57296758 | Eh |
| Potential Energy | -3052.73224011 | Eh |
| Kinetic Energy | 1493.51248171 | Eh |
| Virial Ratio | 2.04399513 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.63595 | -34.01259 | 1.62336 |
| y | -23.49803 | 24.58799 | 1.08996 |
| z | -12.50557 | 9.44042 | -3.06516 |
| μ [Debye] | 9.24127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1559.2197584 | Eh |
| CPCM Dielectric | -0.02106494 | Eh |
| Nuclear Repulsion | 3639.17756272 | Eh |
Report data
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