GENERAL INFO
| Title: | 1triplet_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320197 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C24H42NOP2Rh |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | P2 | 2.319420 |
| Rh1 | P3 | 2.316490 |
| Rh1 | N6 | 2.115833 |
| Rh1 | C70 | 1.829260 |
| P2 | C18 | 1.903888 |
| P2 | C31 | 1.897894 |
| P2 | C7 | 1.790407 |
| P3 | C57 | 1.895024 |
| P3 | C44 | 1.891340 |
| P3 | C15 | 1.849835 |
| O4 | C70 | 1.171930 |
| C5 | C10 | 1.423865 |
| C5 | C12 | 1.393494 |
| C5 | H71 | 1.090186 |
| N6 | C9 | 1.402054 |
| N6 | C14 | 1.384124 |
| C7 | C9 | 1.418683 |
| C7 | H8 | 1.096355 |
| C9 | C10 | 1.395430 |
| C10 | H11 | 1.092404 |
| C12 | C14 | 1.398042 |
| C12 | H13 | 1.094287 |
| C14 | C15 | 1.492114 |
| C15 | H17 | 1.107871 |
| C15 | H16 | 1.102440 |
| C18 | C23 | 1.529350 |
| C18 | C19 | 1.526801 |
| C18 | C27 | 1.522974 |
| C19 | H21 | 1.102055 |
| C19 | H20 | 1.100834 |
| C19 | H22 | 1.098548 |
| C23 | H26 | 1.102564 |
| C23 | H25 | 1.101722 |
| C23 | H24 | 1.100109 |
| C27 | H29 | 1.102581 |
| C27 | H30 | 1.100725 |
| C27 | H28 | 1.099361 |
| C31 | C32 | 1.530300 |
| C31 | C36 | 1.526252 |
| C31 | C40 | 1.524671 |
| C32 | H34 | 1.102158 |
| C32 | H35 | 1.101630 |
| C32 | H33 | 1.100793 |
| C36 | H38 | 1.102232 |
| C36 | H37 | 1.099553 |
| C36 | H39 | 1.097420 |
| C40 | H42 | 1.101969 |
| C40 | H43 | 1.100659 |
| C40 | H41 | 1.099452 |
| C44 | C49 | 1.530856 |
| C44 | C45 | 1.527690 |
| C44 | C53 | 1.526287 |
| C45 | H47 | 1.102057 |
| C45 | H46 | 1.099502 |
| C45 | H48 | 1.097333 |
| C49 | H51 | 1.102100 |
| C49 | H52 | 1.100837 |
| C49 | H50 | 1.100067 |
| C53 | H55 | 1.101668 |
| C53 | H56 | 1.100262 |
| C53 | H54 | 1.099255 |
| C57 | C66 | 1.530880 |
| C57 | C62 | 1.528275 |
| C57 | C58 | 1.523650 |
| C58 | H60 | 1.102406 |
| C58 | H61 | 1.100819 |
| C58 | H59 | 1.099165 |
| C62 | H64 | 1.101844 |
| C62 | H63 | 1.101109 |
| C62 | H65 | 1.098427 |
| C66 | H69 | 1.103043 |
| C66 | H68 | 1.101600 |
| C66 | H67 | 1.099487 |
Solvation input
| CPCM Dielectric | -0.00981715Eh |
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 | -1863.00224420 | Eh |
| Nuclear Repulsion | 3950.56254749 | Eh |
| Electronic Energy | -5813.56479169 | Eh |
| One Electron Energy | -10455.07486882 | Eh |
| Two Electron Energy | 4641.51007713 | Eh |
| Potential Energy | -3650.78099705 | Eh |
| Kinetic Energy | 1787.77875285 | Eh |
| Virial Ratio | 2.04207651 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.86109 | -2.58906 | 0.27203 |
| y | 20.81530 | -21.55634 | -0.74104 |
| z | 6.38333 | -6.28928 | 0.09405 |
| μ [Debye] | 2.02066 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1863.0022442 | Eh |
| Final Single Point Energy | -1863.0022442 | |
| CPCM Dielectric | -0.00981715 | Eh |
| Nuclear Repulsion | 3950.56254749 | Eh |
| <S^2> | 2.021 | (expected value: 2) |
Report data
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