GENERAL INFO
| Title: | TS5-2_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320173 |
| 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 | 2.354909 |
| Rh1 | P2 | 2.306699 |
| Rh1 | N5 | 2.177294 |
| Rh1 | C70 | 2.048334 |
| Rh1 | H81 | 1.764146 |
| P2 | C17 | 1.911473 |
| P2 | C30 | 1.897593 |
| P2 | C6 | 1.806268 |
| P3 | C56 | 1.895781 |
| P3 | C43 | 1.894315 |
| P3 | C14 | 1.866104 |
| C4 | C11 | 1.399012 |
| C4 | C9 | 1.387102 |
| C4 | H69 | 1.093163 |
| N5 | C8 | 1.366723 |
| N5 | C13 | 1.340880 |
| C6 | C8 | 1.436036 |
| C6 | H7 | 1.100381 |
| C8 | C9 | 1.409989 |
| C9 | H10 | 1.091820 |
| C11 | C13 | 1.395967 |
| C11 | H12 | 1.091355 |
| C13 | C14 | 1.498005 |
| C14 | H16 | 1.103539 |
| C14 | H15 | 1.102074 |
| C17 | C22 | 1.527989 |
| C17 | C18 | 1.527122 |
| C17 | C26 | 1.521872 |
| C18 | H20 | 1.102531 |
| C18 | H19 | 1.101037 |
| C18 | H21 | 1.099506 |
| C22 | H24 | 1.102167 |
| C22 | H25 | 1.101171 |
| C22 | H23 | 1.099961 |
| C26 | H28 | 1.103158 |
| C26 | H29 | 1.100647 |
| C26 | H27 | 1.098914 |
| C30 | C35 | 1.529494 |
| C30 | C31 | 1.528667 |
| C30 | C39 | 1.527328 |
| C31 | H33 | 1.101980 |
| C31 | H34 | 1.099433 |
| C31 | H32 | 1.097390 |
| C35 | H37 | 1.102224 |
| C35 | H36 | 1.099536 |
| C35 | H38 | 1.095491 |
| C39 | H41 | 1.102001 |
| C39 | H42 | 1.100528 |
| C39 | H40 | 1.100052 |
| C43 | C48 | 1.531176 |
| C43 | C44 | 1.527085 |
| C43 | C52 | 1.526637 |
| C44 | H46 | 1.102377 |
| C44 | H45 | 1.099904 |
| C44 | H47 | 1.096535 |
| C48 | H50 | 1.101853 |
| C48 | H51 | 1.101157 |
| C48 | H49 | 1.098873 |
| C52 | H54 | 1.101849 |
| C52 | H55 | 1.101187 |
| C52 | H53 | 1.099658 |
| C56 | C65 | 1.529839 |
| C56 | C61 | 1.527524 |
| C56 | C57 | 1.523620 |
| C57 | H59 | 1.102466 |
| C57 | H60 | 1.100727 |
| C57 | H58 | 1.098934 |
| C61 | H63 | 1.101983 |
| C61 | H62 | 1.099678 |
| C61 | H64 | 1.098970 |
| C65 | H67 | 1.101691 |
| C65 | H68 | 1.101368 |
| C65 | H66 | 1.099890 |
| C70 | C71 | 1.413298 |
| C70 | C72 | 1.411054 |
| C71 | C73 | 1.397156 |
| C71 | H76 | 1.096326 |
| C72 | C74 | 1.396991 |
| C72 | H77 | 1.094917 |
| C73 | C75 | 1.395153 |
| C73 | H78 | 1.094877 |
| C74 | C75 | 1.395418 |
| C74 | H79 | 1.094906 |
| C75 | H80 | 1.093191 |
Solvation input
| CPCM Dielectric | -0.00991236Eh |
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 | -1981.85954032 | Eh |
| Nuclear Repulsion | 4734.92627794 | Eh |
| Electronic Energy | -6716.78581826 | Eh |
| One Electron Energy | -12178.74780691 | Eh |
| Two Electron Energy | 5461.96198866 | Eh |
| Potential Energy | -3888.04653417 | Eh |
| Kinetic Energy | 1906.18699385 | Eh |
| Virial Ratio | 2.03969839 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.80474 | 1.80039 | -1.00435 |
| y | 0.31657 | -1.97725 | -1.66067 |
| z | 4.76863 | -5.21703 | -0.44840 |
| μ [Debye] | 5.06298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1981.85954032 | Eh |
| Final Single Point Energy | -1981.85954032 | |
| CPCM Dielectric | -0.00991236 | Eh |
| Nuclear Repulsion | 4734.92627794 | Eh |
Report data
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