GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i1b_sC33H64_27ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485650 |
| 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 | 1.415584 |
| C1 | C2 | 1.470127 |
| C1 | C32 | 1.528880 |
| C1 | Rh10 | 2.220226 |
| C2 | C11 | 1.383253 |
| C2 | C3 | 1.408759 |
| C3 | C12 | 1.377168 |
| C3 | B19 | 1.636186 |
| C4 | C31 | 1.541154 |
| C4 | B19 | 1.661352 |
| C5 | C7 | 1.420248 |
| C5 | C36 | 1.493103 |
| C5 | C6 | 1.462504 |
| C5 | Rh10 | 2.299668 |
| C6 | C8 | 1.419259 |
| C6 | Rh10 | 2.337323 |
| C6 | C37 | 1.491222 |
| C7 | C9 | 1.442925 |
| C7 | C38 | 1.492802 |
| C7 | Rh10 | 2.260240 |
| C8 | C40 | 1.492629 |
| C8 | Rh10 | 2.317785 |
| C8 | C9 | 1.442522 |
| C9 | C39 | 1.492751 |
| C9 | Rh10 | 2.220454 |
| Rh10 | H65 | 1.554387 |
| Rh10 | H64 | 1.551657 |
| Rh10 | C34 | 2.193772 |
| C11 | F15 | 1.350856 |
| C11 | C14 | 1.389179 |
| C12 | C13 | 1.394613 |
| C12 | F18 | 1.346454 |
| C13 | F17 | 1.338765 |
| C13 | C14 | 1.392196 |
| C14 | F16 | 1.339197 |
| B19 | F63 | 1.410741 |
| B19 | C20 | 1.650642 |
| C20 | C22 | 1.394420 |
| C20 | C21 | 1.391469 |
| C21 | C23 | 1.391008 |
| C21 | F27 | 1.348658 |
| C22 | F26 | 1.350136 |
| C22 | C24 | 1.387792 |
| C23 | F28 | 1.339485 |
| C23 | C25 | 1.387031 |
| C24 | C25 | 1.388855 |
| C24 | F30 | 1.340249 |
| C25 | F29 | 1.336261 |
| C31 | H59 | 1.090252 |
| C31 | C35 | 1.536170 |
| C31 | C33 | 1.558514 |
| C32 | H56 | 1.090547 |
| C32 | C34 | 1.560060 |
| C32 | C33 | 1.543923 |
| C33 | H57 | 1.097133 |
| C33 | H58 | 1.095594 |
| C34 | C35 | 1.532545 |
| C34 | H60 | 1.091526 |
| C35 | H62 | 1.101242 |
| C35 | H61 | 1.089869 |
| C36 | H41 | 1.096468 |
| C36 | H42 | 1.088617 |
| C36 | H43 | 1.095276 |
| C37 | H54 | 1.093076 |
| C37 | H55 | 1.090245 |
| C37 | H53 | 1.098493 |
| C38 | H44 | 1.097939 |
| C38 | H46 | 1.092235 |
| C38 | H45 | 1.092485 |
| C39 | H49 | 1.092980 |
| C39 | H48 | 1.092405 |
| C39 | H47 | 1.097851 |
| C40 | H50 | 1.097368 |
| C40 | H52 | 1.091917 |
| C40 | H51 | 1.095056 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17597016639502 | Eh |
| Nuclear Repulsion | 5792.94709511261226 | Eh |
| Electronic Energy | -8046.12306527900728 | Eh |
| One Electron Energy | -14682.13145012263340 | Eh |
| Two Electron Energy | 6636.00838484362612 | Eh |
| Potential Energy | -4427.87377416903291 | Eh |
| Kinetic Energy | 2174.69780400263835 | Eh |
| Virial Ratio | 2.03608692942041 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.111896123 | 1.541195189 | 1.429299066 |
| y | -30.054277835 | 30.058404010 | 0.004126175 |
| z | -73.628457920 | 78.572406409 | 4.943948489 |
| μ [Debye] | 13.081135539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17597017 | Eh |
| Dispersion correction | -0.04153107 | Eh |
| Final Single Point Energy | -2253.18383184 | Eh |
| Nuclear Repulsion | 5792.94709511 | Eh |
| Zero point vibrational energy | 0.46047124 | Eh |
| Total enthalpy | -2252.68357739 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06357923 | Eh |
| Rotational entropy | 0.01795775 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10311519 | Eh |
| Final Gibbs free energy | -2252.78669259 | Eh |
Report data
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