GENERAL INFO
| Title: | TS6-3CO_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320171 |
| 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 | 2.391337 |
| Rh1 | P2 | 2.337578 |
| Rh1 | N6 | 2.163579 |
| Rh1 | C72 | 2.080504 |
| Rh1 | C70 | 1.966041 |
| P2 | C18 | 1.913509 |
| P2 | C31 | 1.902477 |
| P2 | C7 | 1.802359 |
| P3 | C57 | 1.908703 |
| P3 | C44 | 1.903010 |
| P3 | C15 | 1.867541 |
| O4 | C70 | 1.163930 |
| C5 | C12 | 1.404237 |
| C5 | C10 | 1.382910 |
| C5 | H71 | 1.092918 |
| N6 | C9 | 1.366554 |
| N6 | C14 | 1.346743 |
| C7 | C9 | 1.433709 |
| C7 | H8 | 1.100844 |
| C9 | C10 | 1.413471 |
| C10 | H11 | 1.091793 |
| C12 | C14 | 1.390172 |
| C12 | H13 | 1.091195 |
| C14 | C15 | 1.500211 |
| C15 | H17 | 1.104704 |
| C15 | H16 | 1.101766 |
| C18 | C23 | 1.529241 |
| C18 | C19 | 1.526335 |
| C18 | C27 | 1.523474 |
| C19 | H21 | 1.102286 |
| C19 | H22 | 1.099551 |
| C19 | H20 | 1.099268 |
| C23 | H25 | 1.101770 |
| C23 | H26 | 1.099765 |
| C23 | H24 | 1.099727 |
| C27 | H29 | 1.102960 |
| C27 | H30 | 1.100214 |
| C27 | H28 | 1.098761 |
| C31 | C36 | 1.529836 |
| C31 | C32 | 1.528085 |
| C31 | C40 | 1.527780 |
| C32 | H34 | 1.101934 |
| C32 | H35 | 1.099994 |
| C32 | H33 | 1.096486 |
| C36 | H38 | 1.101942 |
| C36 | H37 | 1.099470 |
| C36 | H39 | 1.094853 |
| C40 | H42 | 1.101703 |
| C40 | H43 | 1.100283 |
| C40 | H41 | 1.099540 |
| C44 | C49 | 1.529481 |
| C44 | C45 | 1.528646 |
| C44 | C53 | 1.527347 |
| C45 | H47 | 1.102143 |
| C45 | H46 | 1.099521 |
| C45 | H48 | 1.096323 |
| C49 | H51 | 1.101710 |
| C49 | H52 | 1.100057 |
| C49 | H50 | 1.099212 |
| C53 | H55 | 1.101628 |
| C53 | H56 | 1.100718 |
| C53 | H54 | 1.098654 |
| C57 | C66 | 1.529037 |
| C57 | C62 | 1.528296 |
| C57 | C58 | 1.525071 |
| C58 | H60 | 1.102331 |
| C58 | H61 | 1.100473 |
| C58 | H59 | 1.098001 |
| C62 | H64 | 1.101749 |
| C62 | H63 | 1.100826 |
| C62 | H65 | 1.097942 |
| C66 | H68 | 1.101651 |
| C66 | H69 | 1.100598 |
| C66 | H67 | 1.099139 |
| C72 | C73 | 1.409938 |
| C72 | C74 | 1.408092 |
| C73 | C75 | 1.396259 |
| C73 | H78 | 1.095361 |
| C74 | C76 | 1.398494 |
| C74 | H79 | 1.093401 |
| C75 | C77 | 1.395317 |
| C75 | H80 | 1.094579 |
| C76 | C77 | 1.393701 |
| C76 | H81 | 1.094688 |
| C77 | H82 | 1.093070 |
Solvation input
| CPCM Dielectric | -0.00979014Eh |
Parameters: |
|
| Epsilon | 2.2706 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Rh | 1.9500 |
| P | 2.1200 |
| O | 2.2940 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2095.21564109 | Eh |
| Nuclear Repulsion | 5220.35163861 | Eh |
| Electronic Energy | -7315.56727970 | Eh |
| One Electron Energy | -13302.13209330 | Eh |
| Two Electron Energy | 5986.56481360 | Eh |
| Potential Energy | -4114.22640902 | Eh |
| Kinetic Energy | 2019.01076793 | Eh |
| Virial Ratio | 2.03774367 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.40153 | 2.54576 | -0.85576 |
| y | -0.54884 | -0.94894 | -1.49779 |
| z | 33.29340 | -32.63309 | 0.66031 |
| μ [Debye] | 4.69490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2095.21564109 | Eh |
| Final Single Point Energy | -2095.21564109 | |
| CPCM Dielectric | -0.00979014 | Eh |
| Nuclear Repulsion | 5220.35163861 | Eh |
Report data
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