GENERAL INFO
| Title: | 2-CO_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320193 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C30H48NOP2Rh |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | P3 | 2.376543 |
| Rh1 | P2 | 2.319887 |
| Rh1 | N5 | 2.198241 |
| Rh1 | C71 | 2.056448 |
| Rh1 | C82 | 2.020267 |
| P2 | C17 | 1.915879 |
| P2 | C30 | 1.905073 |
| P2 | C6 | 1.863350 |
| P3 | C56 | 1.907581 |
| P3 | C43 | 1.902860 |
| P3 | C14 | 1.855116 |
| C4 | C9 | 1.391568 |
| C4 | C11 | 1.391485 |
| C4 | H69 | 1.092098 |
| N5 | C8 | 1.352836 |
| N5 | C13 | 1.352345 |
| C6 | C8 | 1.497266 |
| C6 | H70 | 1.104721 |
| C6 | H7 | 1.102707 |
| C8 | C9 | 1.394775 |
| C9 | H10 | 1.091690 |
| C11 | C13 | 1.395525 |
| C11 | H12 | 1.091851 |
| C13 | C14 | 1.497400 |
| C14 | H16 | 1.105312 |
| C14 | H15 | 1.101470 |
| C17 | C22 | 1.529064 |
| C17 | C18 | 1.527433 |
| C17 | C26 | 1.523813 |
| C18 | H20 | 1.102199 |
| C18 | H19 | 1.100259 |
| C18 | H21 | 1.098227 |
| C22 | H24 | 1.101926 |
| C22 | H25 | 1.101297 |
| C22 | H23 | 1.100206 |
| C26 | H28 | 1.102883 |
| C26 | H29 | 1.100537 |
| C26 | H27 | 1.098412 |
| C30 | C31 | 1.529505 |
| C30 | C35 | 1.528471 |
| C30 | C39 | 1.527164 |
| C31 | H33 | 1.101945 |
| C31 | H34 | 1.100048 |
| C31 | H32 | 1.098942 |
| C35 | H37 | 1.102424 |
| C35 | H36 | 1.099778 |
| C35 | H38 | 1.096059 |
| C39 | H41 | 1.101855 |
| C39 | H42 | 1.101143 |
| C39 | H40 | 1.099236 |
| C43 | C48 | 1.529638 |
| C43 | C52 | 1.527501 |
| C43 | C44 | 1.527403 |
| C44 | H46 | 1.102606 |
| C44 | H45 | 1.100378 |
| C44 | H47 | 1.095597 |
| C48 | H50 | 1.102194 |
| C48 | H51 | 1.101632 |
| C48 | H49 | 1.098194 |
| C52 | H54 | 1.102013 |
| C52 | H55 | 1.101221 |
| C52 | H53 | 1.099388 |
| C56 | C65 | 1.530285 |
| C56 | C61 | 1.526603 |
| C56 | C57 | 1.523670 |
| C57 | H59 | 1.102766 |
| C57 | H60 | 1.100745 |
| C57 | H58 | 1.098595 |
| C61 | H63 | 1.102059 |
| C61 | H62 | 1.100241 |
| C61 | H64 | 1.099384 |
| C65 | H67 | 1.101577 |
| C65 | H66 | 1.100118 |
| C65 | H68 | 1.099202 |
| C71 | C72 | 1.411417 |
| C71 | C73 | 1.411366 |
| C72 | C74 | 1.398179 |
| C72 | H77 | 1.093381 |
| C73 | C75 | 1.395983 |
| C73 | H78 | 1.095904 |
| C74 | C76 | 1.394033 |
| C74 | H79 | 1.094956 |
| C75 | C76 | 1.395719 |
| C75 | H80 | 1.094920 |
| C76 | H81 | 1.093185 |
| C82 | O83 | 1.174341 |
Solvation input
| CPCM Dielectric | -0.01194883Eh |
Parameters: |
|
| Epsilon | 2.2706 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Rh | 1.9500 |
| P | 2.1200 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
| O | 2.2940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2095.28172928 | Eh |
| Nuclear Repulsion | 5211.09733969 | Eh |
| Electronic Energy | -7306.37906897 | Eh |
| One Electron Energy | -13284.62765357 | Eh |
| Two Electron Energy | 5978.24858460 | Eh |
| Potential Energy | -4114.52615835 | Eh |
| Kinetic Energy | 2019.24442907 | Eh |
| Virial Ratio | 2.03765631 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.62185 | 1.69705 | 0.07520 |
| y | -0.39328 | -2.61608 | -3.00936 |
| z | -35.95602 | 34.45605 | -1.49998 |
| μ [Debye] | 8.54885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2095.28172928 | Eh |
| Final Single Point Energy | -2095.28172928 | |
| CPCM Dielectric | -0.01194883 | Eh |
| Nuclear Repulsion | 5211.09733969 | Eh |
Report data
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