GENERAL INFO
| Title: | CpS_RhH2e2_alt_sC33H56_15ts_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485623 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.370059 |
| C1 | C2 | 1.461625 |
| C1 | C32 | 1.506881 |
| C2 | C11 | 1.372416 |
| C2 | C3 | 1.422935 |
| C3 | C12 | 1.369318 |
| C3 | B19 | 1.595587 |
| C4 | B19 | 1.531133 |
| C4 | C31 | 1.513470 |
| C5 | C36 | 1.480975 |
| C5 | C6 | 1.452272 |
| C5 | C7 | 1.406224 |
| C6 | C37 | 1.493686 |
| C6 | C8 | 1.418194 |
| C6 | Rh10 | 2.360307 |
| C7 | C9 | 1.453378 |
| C7 | C38 | 1.493332 |
| C8 | Rh10 | 2.250955 |
| C8 | C9 | 1.442588 |
| C8 | C40 | 1.494939 |
| C9 | Rh10 | 2.190978 |
| C9 | C39 | 1.496279 |
| Rh10 | C35 | 2.197101 |
| Rh10 | H41 | 1.532914 |
| Rh10 | H57 | 1.557248 |
| Rh10 | C34 | 2.155708 |
| C11 | F15 | 1.342107 |
| C11 | C14 | 1.405195 |
| C12 | F18 | 1.343494 |
| C12 | C13 | 1.408558 |
| C13 | F17 | 1.336168 |
| C13 | C14 | 1.381351 |
| C14 | F16 | 1.334953 |
| B19 | C20 | 1.559832 |
| C20 | C22 | 1.398067 |
| C20 | C21 | 1.399335 |
| C21 | C23 | 1.387849 |
| C21 | F27 | 1.338394 |
| C22 | C24 | 1.385435 |
| C22 | F26 | 1.344454 |
| C23 | F28 | 1.334879 |
| C23 | C25 | 1.389847 |
| C24 | C25 | 1.390790 |
| C24 | F30 | 1.336028 |
| C25 | F29 | 1.330883 |
| C31 | C35 | 1.566812 |
| C31 | H63 | 1.090185 |
| C31 | C33 | 1.569905 |
| C32 | H58 | 1.090343 |
| C32 | C34 | 1.540573 |
| C32 | C33 | 1.566286 |
| C33 | H59 | 1.096525 |
| C33 | H60 | 1.096808 |
| C34 | C35 | 1.412399 |
| C34 | H61 | 1.083706 |
| C35 | H62 | 1.085711 |
| C36 | H44 | 1.090895 |
| C36 | H42 | 1.097297 |
| C36 | H43 | 1.103665 |
| C37 | H56 | 1.092292 |
| C37 | H55 | 1.092913 |
| C37 | H54 | 1.099079 |
| C38 | H47 | 1.093597 |
| C38 | H46 | 1.092489 |
| C38 | H45 | 1.098279 |
| C39 | H49 | 1.092830 |
| C39 | H50 | 1.092495 |
| C39 | H48 | 1.098455 |
| C40 | H51 | 1.098140 |
| C40 | H53 | 1.093031 |
| C40 | H52 | 1.092257 |
Solvation input
| CPCM Dielectric | -0.01072058202646Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Rh | 1.9500 |
| F | 1.7300 |
| B | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.51610882167779 | Eh |
| Nuclear Repulsion | 5341.53183476858430 | Eh |
| Electronic Energy | -7494.02983381349713 | Eh |
| One Electron Energy | -13637.76704845300628 | Eh |
| Two Electron Energy | 6143.73721463950915 | Eh |
| Potential Energy | -4225.83277536284368 | Eh |
| Kinetic Energy | 2073.31666654116543 | Eh |
| Virial Ratio | 2.03819939498805 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.206027931 | 39.135903630 | 0.929875699 |
| y | -45.462445713 | 44.957611227 | -0.504834487 |
| z | -105.741956254 | 107.007498310 | 1.265542056 |
| μ [Debye] | 4.192906228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.51610882 | Eh |
| Dispersion correction | -0.04224716 | Eh |
| Final Single Point Energy | -2152.55835598 | Eh |
| CPCM Dielectric | -0.01072058 | Eh |
| Nuclear Repulsion | 5341.53183477 | Eh |
Report data
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