GENERAL INFO
| Title: | CpSRhH2R_sC0H64_19ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485672 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.524932 |
| C1 | C2 | 1.455453 |
| C1 | C32 | 1.539241 |
| C1 | Rh10 | 2.207349 |
| C2 | C11 | 1.420468 |
| C2 | C3 | 1.431285 |
| C2 | Rh10 | 2.242222 |
| C3 | C12 | 1.363573 |
| C3 | B19 | 1.639985 |
| C4 | H42 | 1.096176 |
| C4 | C31 | 1.564657 |
| C4 | B19 | 1.676977 |
| C5 | C6 | 1.452842 |
| C5 | C36 | 1.489323 |
| C5 | C7 | 1.407557 |
| C5 | Rh10 | 2.345906 |
| C6 | C37 | 1.492020 |
| C6 | C8 | 1.455265 |
| C6 | Rh10 | 2.165799 |
| C7 | C38 | 1.488439 |
| C7 | C9 | 1.461200 |
| C8 | C40 | 1.493243 |
| C8 | Rh10 | 2.218205 |
| C8 | C9 | 1.416621 |
| C9 | C39 | 1.489538 |
| C9 | Rh10 | 2.304008 |
| Rh10 | H58 | 1.547417 |
| Rh10 | H65 | 1.554541 |
| C11 | F15 | 1.346189 |
| C11 | C14 | 1.403761 |
| C12 | C13 | 1.408387 |
| C12 | F18 | 1.342991 |
| C13 | C14 | 1.381203 |
| C13 | F17 | 1.334222 |
| C14 | F16 | 1.337603 |
| B19 | C20 | 1.637975 |
| B19 | F41 | 1.428059 |
| C20 | C22 | 1.394121 |
| C20 | C21 | 1.389548 |
| C21 | C23 | 1.390239 |
| C21 | F27 | 1.354693 |
| C22 | C24 | 1.388474 |
| C22 | F26 | 1.347518 |
| C23 | F28 | 1.340226 |
| C23 | C25 | 1.387000 |
| C24 | F30 | 1.339992 |
| C24 | C25 | 1.388683 |
| C25 | F29 | 1.336884 |
| C31 | C35 | 1.522038 |
| C31 | H64 | 1.090815 |
| C31 | C33 | 1.545458 |
| C32 | H59 | 1.090034 |
| C32 | C34 | 1.521272 |
| C32 | C33 | 1.555304 |
| C33 | H60 | 1.093692 |
| C33 | H61 | 1.095155 |
| C34 | C35 | 1.337774 |
| C34 | H62 | 1.084698 |
| C35 | H63 | 1.085156 |
| C36 | H44 | 1.093937 |
| C36 | H43 | 1.098069 |
| C36 | H45 | 1.093228 |
| C37 | H57 | 1.092339 |
| C37 | H56 | 1.092086 |
| C37 | H55 | 1.097893 |
| C38 | H48 | 1.092810 |
| C38 | H46 | 1.098695 |
| C38 | H47 | 1.092144 |
| C39 | H51 | 1.092000 |
| C39 | H50 | 1.095157 |
| C39 | H49 | 1.097875 |
| C40 | H52 | 1.097550 |
| C40 | H54 | 1.091818 |
| C40 | H53 | 1.092093 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17595081941909 | Eh |
| Nuclear Repulsion | 5814.53549287266560 | Eh |
| Electronic Energy | -8067.71144369208469 | Eh |
| One Electron Energy | -14724.41642699145996 | Eh |
| Two Electron Energy | 6656.70498329937527 | Eh |
| Potential Energy | -4427.85252479049359 | Eh |
| Kinetic Energy | 2174.67657397107450 | Eh |
| Virial Ratio | 2.03609703520418 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.460143982 | 51.263497954 | 3.803353972 |
| y | -54.787207193 | 56.323079165 | 1.535871973 |
| z | -52.117279028 | 54.352523027 | 2.235243999 |
| μ [Debye] | 11.873412902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17595082 | Eh |
| Dispersion correction | -0.04203945 | Eh |
| Final Single Point Energy | -2253.18412416 | Eh |
| Nuclear Repulsion | 5814.53549287 | Eh |
| Zero point vibrational energy | 0.45961641 | Eh |
| Total enthalpy | -2252.68464716 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06365343 | Eh |
| Rotational entropy | 0.01791318 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10314482 | Eh |
| Final Gibbs free energy | -2252.78779198 | Eh |
Report data
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