GENERAL INFO
| Title: | CpS_RhHR_H2e_sH40H56_27ts_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485616 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H23BF9Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.548152 |
| C1 | C2 | 1.506839 |
| C1 | C32 | 1.582539 |
| C1 | H57 | 1.126164 |
| C2 | C11 | 1.377254 |
| C2 | C3 | 1.416639 |
| C3 | C12 | 1.384549 |
| C3 | B19 | 1.582540 |
| C4 | B19 | 1.510966 |
| C4 | C31 | 1.535133 |
| C4 | Rh10 | 2.097768 |
| C5 | Rh10 | 2.322580 |
| C5 | C36 | 1.489180 |
| C5 | C6 | 1.469681 |
| C5 | C7 | 1.400820 |
| C6 | Rh10 | 2.126833 |
| C6 | C37 | 1.490685 |
| C6 | C8 | 1.451049 |
| C7 | Rh10 | 2.363217 |
| C7 | C9 | 1.462465 |
| C7 | C38 | 1.490762 |
| C8 | Rh10 | 2.194141 |
| C8 | C40 | 1.492705 |
| C8 | C9 | 1.415878 |
| C9 | Rh10 | 2.242854 |
| C9 | C39 | 1.491354 |
| Rh10 | H41 | 1.554744 |
| C11 | F15 | 1.348968 |
| C11 | C14 | 1.395359 |
| C12 | C13 | 1.393565 |
| C12 | F18 | 1.348849 |
| C13 | C14 | 1.388712 |
| C13 | F17 | 1.338514 |
| C14 | F16 | 1.337018 |
| B19 | C20 | 1.573307 |
| C20 | C22 | 1.397270 |
| C20 | C21 | 1.398314 |
| C21 | C23 | 1.388745 |
| C21 | F27 | 1.342369 |
| C22 | F26 | 1.344681 |
| C22 | C24 | 1.387552 |
| C23 | F28 | 1.336866 |
| C23 | C25 | 1.388588 |
| C24 | C25 | 1.388831 |
| C24 | F30 | 1.339031 |
| C25 | F29 | 1.334146 |
| C31 | H63 | 1.091549 |
| C31 | C35 | 1.519647 |
| C31 | C33 | 1.555734 |
| C32 | H58 | 1.091786 |
| C32 | C34 | 1.516478 |
| C32 | C33 | 1.546162 |
| C33 | H60 | 1.095867 |
| C33 | H59 | 1.094052 |
| C34 | H61 | 1.084499 |
| C34 | C35 | 1.337461 |
| C35 | H62 | 1.084164 |
| C36 | H42 | 1.098536 |
| C36 | H43 | 1.093286 |
| C36 | H44 | 1.091247 |
| C37 | H54 | 1.099105 |
| C37 | H55 | 1.092406 |
| C37 | H56 | 1.090421 |
| C38 | H47 | 1.096381 |
| C38 | H46 | 1.091499 |
| C38 | H45 | 1.097344 |
| C39 | H50 | 1.092367 |
| C39 | H49 | 1.093953 |
| C39 | H48 | 1.098352 |
| C40 | H51 | 1.098076 |
| C40 | H52 | 1.092801 |
| C40 | H53 | 1.092217 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.69525497085488 | Eh |
| Nuclear Repulsion | 5465.44707933227073 | Eh |
| Electronic Energy | -7618.14233430312561 | Eh |
| One Electron Energy | -13886.31874824650549 | Eh |
| Two Electron Energy | 6268.17641394337988 | Eh |
| Potential Energy | -4227.33119920797617 | Eh |
| Kinetic Energy | 2074.63594423712175 | Eh |
| Virial Ratio | 2.03762554627985 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.067154675 | 49.428041171 | 2.360886496 |
| y | -9.987940937 | 10.790894081 | 0.802953145 |
| z | -39.573943109 | 40.524911055 | 0.950967946 |
| μ [Debye] | 6.783724503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.69525497 | Eh |
| Dispersion correction | -0.04039278 | Eh |
| Final Single Point Energy | -2152.70880552 | Eh |
| Nuclear Repulsion | 5465.44707933 | Eh |
| Zero point vibrational energy | 0.44968951 | Eh |
| Total enthalpy | -2152.22023637 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06232469 | Eh |
| Rotational entropy | 0.01784423 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.1017046 | Eh |
| Final Gibbs free energy | -2152.32194096 | Eh |
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