GENERAL INFO
| Title: | CpSRh_CFact_exo_g3_ts_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485577 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H5 | 1.084902 |
| C1 | C4 | 1.338047 |
| C1 | C2 | 1.515145 |
| C2 | C10 | 1.561153 |
| C2 | H12 | 1.092790 |
| C2 | C7 | 1.540268 |
| C3 | C7 | 1.542582 |
| C3 | C11 | 1.580305 |
| C3 | C4 | 1.518905 |
| C3 | H13 | 1.088540 |
| C4 | H6 | 1.085839 |
| C7 | H8 | 1.095556 |
| C7 | H9 | 1.094659 |
| C10 | H65 | 1.097340 |
| C10 | H64 | 1.092256 |
| C10 | C11 | 1.574702 |
| C11 | B40 | 1.597800 |
| C11 | H63 | 1.097846 |
| Rh14 | C17 | 2.255952 |
| Rh14 | C18 | 2.200023 |
| Rh14 | C19 | 2.278157 |
| Rh14 | C16 | 2.133981 |
| Rh14 | C15 | 2.274570 |
| Rh14 | C42 | 2.110116 |
| Rh14 | C41 | 2.190134 |
| Rh14 | B40 | 2.283198 |
| C15 | C16 | 1.434216 |
| C15 | C20 | 1.491681 |
| C15 | C17 | 1.427385 |
| C16 | C24 | 1.487547 |
| C16 | C18 | 1.478480 |
| C17 | C36 | 1.490239 |
| C17 | C19 | 1.456075 |
| C18 | C28 | 1.488002 |
| C18 | C19 | 1.408601 |
| C19 | C32 | 1.492719 |
| C20 | H21 | 1.091840 |
| C20 | H23 | 1.093483 |
| C20 | H22 | 1.098182 |
| C24 | H27 | 1.098443 |
| C24 | H25 | 1.093666 |
| C24 | H26 | 1.092895 |
| C28 | H30 | 1.098229 |
| C28 | H31 | 1.093074 |
| C28 | H29 | 1.092514 |
| C32 | H33 | 1.093525 |
| C32 | H35 | 1.098596 |
| C32 | H34 | 1.092911 |
| C36 | H39 | 1.097738 |
| C36 | H38 | 1.095171 |
| C36 | H37 | 1.089718 |
| B40 | C41 | 1.563018 |
| B40 | C47 | 1.608696 |
| C41 | C42 | 1.459526 |
| C41 | C43 | 1.434036 |
| C42 | F62 | 1.388468 |
| C42 | C44 | 1.430245 |
| C43 | C45 | 1.362307 |
| C43 | F58 | 1.344769 |
| C44 | F61 | 1.340942 |
| C44 | C46 | 1.356228 |
| C45 | F59 | 1.341087 |
| C45 | C46 | 1.419890 |
| C46 | F60 | 1.338703 |
| C47 | C49 | 1.394211 |
| C47 | C48 | 1.401935 |
| C48 | C50 | 1.384836 |
| C48 | F57 | 1.341862 |
| C49 | C51 | 1.388859 |
| C49 | F53 | 1.350795 |
| C50 | F56 | 1.336267 |
| C50 | C52 | 1.391104 |
| C51 | C52 | 1.386511 |
| C51 | F54 | 1.338936 |
| C52 | F55 | 1.332846 |
Solvation input
| CPCM Dielectric | -0.01377313859554Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| Rh | 1.9500 |
| B | 1.9200 |
| F | 1.7300 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.99344298649885 | Eh |
| Nuclear Repulsion | 5890.66917425191605 | Eh |
| Electronic Energy | -8143.64130566422500 | Eh |
| One Electron Energy | -14876.08051311691815 | Eh |
| Two Electron Energy | 6732.43920745269315 | Eh |
| Potential Energy | -4426.70752005326995 | Eh |
| Kinetic Energy | 2173.71407706677110 | Eh |
| Virial Ratio | 2.03647184639238 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.371236909 | -27.872805150 | -2.501568240 |
| y | -66.182210218 | 65.977168210 | -0.205042008 |
| z | 18.049775021 | -20.321983181 | -2.272208160 |
| μ [Debye] | 8.605709677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.99344299 | Eh |
| Dispersion correction | -0.04467111 | Eh |
| Final Single Point Energy | -2253.03811409 | Eh |
| CPCM Dielectric | -0.01377314 | Eh |
| Nuclear Repulsion | 5890.66917425 | Eh |
Report data
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