GENERAL INFO
| Title: | CpSRhH_BF_HFelim_sH62F40_41ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485692 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.465729 |
| C1 | C32 | 1.532248 |
| C1 | C4 | 1.432817 |
| C1 | Rh10 | 2.165752 |
| C2 | C11 | 1.382231 |
| C2 | C3 | 1.420638 |
| C3 | B19 | 1.616103 |
| C3 | C12 | 1.375412 |
| C4 | B19 | 1.598976 |
| C4 | C31 | 1.527723 |
| C4 | Rh10 | 2.202095 |
| C5 | Rh10 | 2.278099 |
| C5 | C36 | 1.495194 |
| C5 | C6 | 1.424286 |
| C5 | C7 | 1.452938 |
| C6 | Rh10 | 2.257600 |
| C6 | C37 | 1.492939 |
| C6 | C8 | 1.447308 |
| C7 | C38 | 1.492273 |
| C7 | C9 | 1.436698 |
| C7 | Rh10 | 2.244023 |
| C8 | C40 | 1.492607 |
| C8 | C9 | 1.426144 |
| C8 | Rh10 | 2.259817 |
| C9 | C39 | 1.492097 |
| C9 | Rh10 | 2.285232 |
| Rh10 | C34 | 2.146760 |
| Rh10 | C35 | 2.176439 |
| Rh10 | H63 | 1.921286 |
| C11 | F15 | 1.349603 |
| C11 | C14 | 1.393258 |
| C12 | C13 | 1.396612 |
| C12 | F18 | 1.345568 |
| C13 | C14 | 1.390082 |
| C13 | F17 | 1.338405 |
| C14 | F16 | 1.337926 |
| B19 | C20 | 1.595959 |
| B19 | F41 | 1.624470 |
| C20 | C22 | 1.395842 |
| C20 | C21 | 1.393585 |
| C21 | C23 | 1.390557 |
| C21 | F27 | 1.343196 |
| C22 | F26 | 1.348390 |
| C22 | C24 | 1.386979 |
| C23 | C25 | 1.387718 |
| C23 | F28 | 1.337357 |
| C24 | C25 | 1.389148 |
| C24 | F30 | 1.338387 |
| C25 | F29 | 1.334516 |
| C31 | H62 | 1.089532 |
| C31 | C33 | 1.551008 |
| C31 | C35 | 1.537130 |
| C32 | C34 | 1.540737 |
| C32 | H57 | 1.089475 |
| C32 | C33 | 1.549969 |
| C33 | H58 | 1.097198 |
| C33 | H59 | 1.096867 |
| C34 | H60 | 1.084318 |
| C34 | C35 | 1.413943 |
| C35 | H61 | 1.083929 |
| C36 | H42 | 1.098102 |
| C36 | H43 | 1.093180 |
| C36 | H44 | 1.091325 |
| C37 | H55 | 1.094167 |
| C37 | H54 | 1.098233 |
| C37 | H56 | 1.092816 |
| C38 | H45 | 1.098135 |
| C38 | H47 | 1.092978 |
| C38 | H46 | 1.091703 |
| C39 | H48 | 1.098015 |
| C39 | H50 | 1.092857 |
| C39 | H49 | 1.093147 |
| C40 | H53 | 1.094195 |
| C40 | H51 | 1.097741 |
| C40 | H52 | 1.093032 |
| F41 | H63 | 1.156897 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2251.99089625005126 | Eh |
| Nuclear Repulsion | 5722.81843767851296 | Eh |
| Electronic Energy | -7974.80933392856423 | Eh |
| One Electron Energy | -14540.11384170688871 | Eh |
| Two Electron Energy | 6565.30450777832448 | Eh |
| Potential Energy | -4425.62401805581794 | Eh |
| Kinetic Energy | 2173.63312180576713 | Eh |
| Virial Ratio | 2.03604921808478 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.466274709 | 37.908750114 | 2.442475405 |
| y | 7.586469923 | -7.749217324 | -0.162747401 |
| z | -52.150885355 | 54.829982564 | 2.679097209 |
| μ [Debye] | 9.224217747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.99089625 | Eh |
| Dispersion correction | -0.04015908 | Eh |
| Final Single Point Energy | -2251.99770017 | Eh |
| Nuclear Repulsion | 5722.81843768 | Eh |
| Zero point vibrational energy | 0.43866859 | Eh |
| Total enthalpy | -2251.5199953 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06222199 | Eh |
| Rotational entropy | 0.01794374 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10173971 | Eh |
| Final Gibbs free energy | -2251.62173501 | Eh |
Report data
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