GENERAL INFO
| Title: | 5_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320187 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C29H48NP2Rh |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | P3 | 2.357418 |
| Rh1 | P2 | 2.342329 |
| Rh1 | N5 | 2.195907 |
| Rh1 | C70 | 2.039434 |
| Rh1 | H81 | 1.523017 |
| P2 | C17 | 1.911769 |
| P2 | C30 | 1.891929 |
| P2 | C6 | 1.760472 |
| P3 | C43 | 1.892826 |
| P3 | C56 | 1.892776 |
| P3 | C14 | 1.849231 |
| C4 | C11 | 1.410749 |
| C4 | C9 | 1.371295 |
| C4 | H69 | 1.093863 |
| N5 | C8 | 1.390234 |
| N5 | C13 | 1.350189 |
| C6 | C8 | 1.395121 |
| C6 | H7 | 1.094096 |
| C8 | C9 | 1.434598 |
| C9 | H10 | 1.092137 |
| C11 | C13 | 1.388059 |
| C11 | H12 | 1.090959 |
| C13 | C14 | 1.501833 |
| C14 | H16 | 1.104258 |
| C14 | H15 | 1.101989 |
| C17 | C22 | 1.532619 |
| C17 | C26 | 1.524743 |
| C17 | C18 | 1.522939 |
| C18 | H20 | 1.103057 |
| C18 | H19 | 1.100211 |
| C18 | H21 | 1.099555 |
| C22 | H25 | 1.105926 |
| C22 | H24 | 1.102519 |
| C22 | H23 | 1.101321 |
| C26 | H28 | 1.102957 |
| C26 | H29 | 1.099520 |
| C26 | H27 | 1.098447 |
| C30 | C31 | 1.528851 |
| C30 | C39 | 1.526675 |
| C30 | C35 | 1.526513 |
| C31 | H33 | 1.101821 |
| C31 | H32 | 1.101272 |
| C31 | H34 | 1.099198 |
| C35 | H37 | 1.102584 |
| C35 | H36 | 1.100382 |
| C35 | H38 | 1.099565 |
| C39 | H41 | 1.102379 |
| C39 | H42 | 1.098593 |
| C39 | H40 | 1.096756 |
| C43 | C48 | 1.530974 |
| C43 | C44 | 1.526963 |
| C43 | C52 | 1.526595 |
| C44 | H46 | 1.102188 |
| C44 | H45 | 1.099681 |
| C44 | H47 | 1.096255 |
| C48 | H51 | 1.101665 |
| C48 | H50 | 1.101521 |
| C48 | H49 | 1.098715 |
| C52 | H54 | 1.101735 |
| C52 | H55 | 1.101080 |
| C52 | H53 | 1.099428 |
| C56 | C65 | 1.530505 |
| C56 | C61 | 1.526591 |
| C56 | C57 | 1.524942 |
| C57 | H59 | 1.102057 |
| C57 | H60 | 1.100391 |
| C57 | H58 | 1.098903 |
| C61 | H63 | 1.101695 |
| C61 | H64 | 1.098863 |
| C61 | H62 | 1.098648 |
| C65 | H67 | 1.101473 |
| C65 | H68 | 1.101006 |
| C65 | H66 | 1.099493 |
| C70 | C71 | 1.410845 |
| C70 | C72 | 1.410690 |
| C71 | C73 | 1.397461 |
| C71 | H76 | 1.097273 |
| C72 | C74 | 1.396171 |
| C72 | H77 | 1.094373 |
| C73 | C75 | 1.394523 |
| C73 | H78 | 1.094523 |
| C74 | C75 | 1.395302 |
| C74 | H79 | 1.094583 |
| C75 | H80 | 1.092921 |
Solvation input
| CPCM Dielectric | -0.01058147Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1981.90856872 | Eh |
| Nuclear Repulsion | 4731.40617184 | Eh |
| Electronic Energy | -6713.31474056 | Eh |
| One Electron Energy | -12171.02569537 | Eh |
| Two Electron Energy | 5457.71095481 | Eh |
| Potential Energy | -3888.02186718 | Eh |
| Kinetic Energy | 1906.11329846 | Eh |
| Virial Ratio | 2.03976430 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.57092 | 3.09368 | -1.47723 |
| y | 4.43944 | -4.48787 | -0.04843 |
| z | 5.12420 | -5.64266 | -0.51846 |
| μ [Debye] | 3.98127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1981.90856872 | Eh |
| Final Single Point Energy | -1981.90856872 | |
| CPCM Dielectric | -0.01058147 | Eh |
| Nuclear Repulsion | 4731.40617184 | Eh |
Report data
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