GENERAL INFO
| Title: | 6_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320185 |
| 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 | P2 | 2.387274 |
| Rh1 | P3 | 2.367420 |
| Rh1 | N6 | 2.191719 |
| Rh1 | C72 | 2.083396 |
| Rh1 | C70 | 1.947575 |
| Rh1 | H83 | 1.596312 |
| P2 | C18 | 1.920229 |
| P2 | C31 | 1.907212 |
| P2 | C7 | 1.758810 |
| P3 | C57 | 1.901705 |
| P3 | C44 | 1.898784 |
| P3 | C15 | 1.849235 |
| O4 | C70 | 1.153309 |
| C5 | C12 | 1.410491 |
| C5 | C10 | 1.371632 |
| C5 | H71 | 1.093677 |
| N6 | C9 | 1.384735 |
| N6 | C14 | 1.348086 |
| C7 | C9 | 1.396535 |
| C7 | H8 | 1.094443 |
| C9 | C10 | 1.434423 |
| C10 | H11 | 1.091955 |
| C12 | C14 | 1.387479 |
| C12 | H13 | 1.090720 |
| C14 | C15 | 1.503913 |
| C15 | H17 | 1.105279 |
| C15 | H16 | 1.101829 |
| C18 | C23 | 1.529332 |
| C18 | C27 | 1.526163 |
| C18 | C19 | 1.525722 |
| C19 | H21 | 1.102447 |
| C19 | H22 | 1.098771 |
| C19 | H20 | 1.097898 |
| C23 | H25 | 1.102034 |
| C23 | H24 | 1.098689 |
| C23 | H26 | 1.098091 |
| C27 | H29 | 1.102805 |
| C27 | H30 | 1.099909 |
| C27 | H28 | 1.098216 |
| C31 | C36 | 1.530418 |
| C31 | C32 | 1.527785 |
| C31 | C40 | 1.526078 |
| C32 | H34 | 1.101897 |
| C32 | H35 | 1.101179 |
| C32 | H33 | 1.096805 |
| C36 | H38 | 1.102050 |
| C36 | H37 | 1.099653 |
| C36 | H39 | 1.095002 |
| C40 | H42 | 1.102309 |
| C40 | H43 | 1.100974 |
| C40 | H41 | 1.098955 |
| C44 | C45 | 1.528872 |
| C44 | C49 | 1.527928 |
| C44 | C53 | 1.527281 |
| C45 | H47 | 1.101755 |
| C45 | H46 | 1.099585 |
| C45 | H48 | 1.095371 |
| C49 | H51 | 1.101183 |
| C49 | H52 | 1.099641 |
| C49 | H50 | 1.098664 |
| C53 | H55 | 1.101396 |
| C53 | H56 | 1.101355 |
| C53 | H54 | 1.098732 |
| C57 | C66 | 1.529885 |
| C57 | C62 | 1.527514 |
| C57 | C58 | 1.526794 |
| C58 | H60 | 1.101634 |
| C58 | H61 | 1.100141 |
| C58 | H59 | 1.098189 |
| C62 | H64 | 1.101402 |
| C62 | H63 | 1.098533 |
| C62 | H65 | 1.098098 |
| C66 | H68 | 1.101333 |
| C66 | H69 | 1.099829 |
| C66 | H67 | 1.099141 |
| C72 | C73 | 1.409832 |
| C72 | C74 | 1.409010 |
| C73 | C75 | 1.397085 |
| C73 | H78 | 1.094902 |
| C74 | C76 | 1.396882 |
| C74 | H79 | 1.091431 |
| C75 | C77 | 1.393573 |
| C75 | H80 | 1.094208 |
| C76 | C77 | 1.393856 |
| C76 | H81 | 1.094360 |
| C77 | H82 | 1.092889 |
Solvation input
| CPCM Dielectric | -0.01041283Eh |
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 | -2095.28247230 | Eh |
| Nuclear Repulsion | 5205.83150486 | Eh |
| Electronic Energy | -7301.11397717 | Eh |
| One Electron Energy | -13272.41146199 | Eh |
| Two Electron Energy | 5971.29748482 | Eh |
| Potential Energy | -4114.17419992 | Eh |
| Kinetic Energy | 2018.89172761 | Eh |
| Virial Ratio | 2.03783796 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.76062 | 1.11830 | -1.64231 |
| y | 3.16123 | -3.29745 | -0.13622 |
| z | 28.94341 | -28.83193 | 0.11148 |
| μ [Debye] | 4.19834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2095.2824723 | Eh |
| Final Single Point Energy | -2095.2824723 | |
| CPCM Dielectric | -0.01041283 | Eh |
| Nuclear Repulsion | 5205.83150486 | Eh |
Report data
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