GENERAL INFO
| Title: | TBC_CpSRh_alkene_MI_H2_i1b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485702 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.408845 |
| C1 | C2 | 1.471569 |
| C1 | C32 | 1.536119 |
| C1 | Rh10 | 2.212948 |
| C2 | C11 | 1.382753 |
| C2 | C3 | 1.410603 |
| C3 | C12 | 1.375533 |
| C3 | B19 | 1.635189 |
| C4 | C31 | 1.536899 |
| C4 | B19 | 1.654816 |
| C5 | C7 | 1.402391 |
| C5 | C36 | 1.488852 |
| C5 | C6 | 1.469940 |
| C5 | Rh10 | 2.314272 |
| C6 | C8 | 1.438461 |
| C6 | Rh10 | 2.230759 |
| C6 | C37 | 1.490131 |
| C7 | C9 | 1.465122 |
| C7 | C38 | 1.492222 |
| C7 | Rh10 | 2.294760 |
| C8 | C40 | 1.492593 |
| C8 | Rh10 | 2.251900 |
| C8 | C9 | 1.423572 |
| C9 | C39 | 1.492372 |
| C9 | Rh10 | 2.214651 |
| Rh10 | H65 | 1.725218 |
| Rh10 | H64 | 1.732947 |
| Rh10 | C34 | 2.110468 |
| C11 | F15 | 1.354745 |
| C11 | C14 | 1.389466 |
| C12 | C13 | 1.395835 |
| C12 | F18 | 1.346627 |
| C13 | F17 | 1.339071 |
| C13 | C14 | 1.391080 |
| C14 | F16 | 1.339661 |
| B19 | F63 | 1.413587 |
| B19 | C20 | 1.650783 |
| C20 | C22 | 1.394961 |
| C20 | C21 | 1.391839 |
| C21 | C23 | 1.390912 |
| C21 | F27 | 1.348248 |
| C22 | F26 | 1.349173 |
| C22 | C24 | 1.387854 |
| C23 | F28 | 1.339522 |
| C23 | C25 | 1.387071 |
| C24 | C25 | 1.388725 |
| C24 | F30 | 1.340108 |
| C25 | F29 | 1.336202 |
| C31 | H59 | 1.090249 |
| C31 | C35 | 1.539217 |
| C31 | C33 | 1.558391 |
| C32 | H56 | 1.091108 |
| C32 | C34 | 1.563470 |
| C32 | C33 | 1.543600 |
| C33 | H57 | 1.097086 |
| C33 | H58 | 1.095851 |
| C34 | C35 | 1.524751 |
| C34 | H60 | 1.092232 |
| C35 | H62 | 1.101357 |
| C35 | H61 | 1.090289 |
| C36 | H41 | 1.098541 |
| C36 | H42 | 1.089848 |
| C36 | H43 | 1.093374 |
| C37 | H54 | 1.092746 |
| C37 | H55 | 1.090307 |
| C37 | H53 | 1.098984 |
| C38 | H44 | 1.097862 |
| C38 | H46 | 1.093138 |
| C38 | H45 | 1.092283 |
| C39 | H49 | 1.092950 |
| C39 | H48 | 1.092723 |
| C39 | H47 | 1.098185 |
| C40 | H50 | 1.096961 |
| C40 | H52 | 1.091298 |
| C40 | H51 | 1.094746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.03936855753273 | Eh |
| Nuclear Repulsion | 5608.64242226559600 | Eh |
| Electronic Energy | -7861.68179082312872 | Eh |
| One Electron Energy | -14313.53898373284210 | Eh |
| Two Electron Energy | 6451.85719290971338 | Eh |
| Potential Energy | -4428.22136886041426 | Eh |
| Kinetic Energy | 2175.18200030288153 | Eh |
| Virial Ratio | 2.03579349601266 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.184493875 | 1.629881288 | 1.445387413 |
| y | -28.271515087 | 28.631960325 | 0.360445238 |
| z | -73.522527300 | 78.544046969 | 5.021519669 |
| μ [Debye] | 13.313472387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.03936856 | Eh |
| Dispersion correction | -0.04183459 | Eh |
| Final Single Point Energy | -2253.19385534 | Eh |
| Nuclear Repulsion | 5608.64242227 | Eh |
| Zero point vibrational energy | 0.46187942 | Eh |
| Total enthalpy | -2252.6918609 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06420962 | Eh |
| Rotational entropy | 0.01795266 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10374049 | Eh |
| Final Gibbs free energy | -2252.79560138 | Eh |
Report data
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