GENERAL INFO
| Title: | CpSRhHR_i2_forRE_sC34H62_29ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485668 |
| 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 | C32 | 1.536841 |
| C1 | C2 | 1.470205 |
| C1 | C4 | 1.456773 |
| C1 | Rh10 | 2.169584 |
| C2 | C3 | 1.432269 |
| C2 | C11 | 1.376541 |
| C3 | B19 | 1.582645 |
| C3 | C12 | 1.379752 |
| C4 | C31 | 1.516616 |
| C4 | B19 | 1.511048 |
| C4 | Rh10 | 2.136287 |
| C5 | C6 | 1.427105 |
| C5 | Rh10 | 2.210572 |
| C5 | C36 | 1.491863 |
| C5 | C7 | 1.453385 |
| C6 | C8 | 1.438702 |
| C6 | C37 | 1.492295 |
| C6 | Rh10 | 2.228735 |
| C7 | Rh10 | 2.275536 |
| C7 | C9 | 1.416112 |
| C7 | C38 | 1.492331 |
| C8 | C40 | 1.486187 |
| C8 | Rh10 | 2.148228 |
| C8 | C9 | 1.468290 |
| C9 | Rh10 | 2.214355 |
| C9 | C39 | 1.490599 |
| C11 | F15 | 1.351279 |
| C11 | C14 | 1.397651 |
| C12 | F18 | 1.347880 |
| C12 | C13 | 1.398495 |
| C13 | F17 | 1.340626 |
| C13 | C14 | 1.386612 |
| C14 | F16 | 1.337992 |
| B19 | C20 | 1.566889 |
| C20 | C21 | 1.396763 |
| C20 | C22 | 1.395311 |
| C21 | C23 | 1.388169 |
| C21 | F27 | 1.341016 |
| C22 | C24 | 1.387177 |
| C22 | F26 | 1.347466 |
| C23 | F28 | 1.336538 |
| C23 | C25 | 1.389568 |
| C24 | F30 | 1.339323 |
| C24 | C25 | 1.389214 |
| C25 | F29 | 1.334072 |
| C31 | C33 | 1.550368 |
| C31 | C35 | 1.566774 |
| C31 | H59 | 1.091941 |
| C32 | H56 | 1.091850 |
| C32 | C33 | 1.556072 |
| C32 | C34 | 1.541298 |
| C33 | H57 | 1.098595 |
| C33 | H58 | 1.094572 |
| C34 | H60 | 1.096786 |
| C34 | C35 | 1.557447 |
| C34 | H62 | 1.093525 |
| C35 | H63 | 1.124858 |
| C35 | H61 | 1.095992 |
| C36 | H41 | 1.097943 |
| C36 | H42 | 1.093375 |
| C36 | H43 | 1.093538 |
| C37 | H53 | 1.098619 |
| C37 | H54 | 1.093580 |
| C37 | H55 | 1.093285 |
| C38 | H44 | 1.098633 |
| C38 | H46 | 1.091387 |
| C38 | H45 | 1.094227 |
| C39 | H47 | 1.098864 |
| C39 | H49 | 1.092967 |
| C39 | H48 | 1.092200 |
| C40 | H52 | 1.092489 |
| C40 | H51 | 1.091209 |
| C40 | H50 | 1.098776 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2152.73170431416384 | Eh |
| Nuclear Repulsion | 5493.11326536167689 | Eh |
| Electronic Energy | -7645.84496967584073 | Eh |
| One Electron Energy | -13942.66142732884873 | Eh |
| Two Electron Energy | 6296.81645765300800 | Eh |
| Potential Energy | -4227.51932219611808 | Eh |
| Kinetic Energy | 2074.78761788195425 | Eh |
| Virial Ratio | 2.03756726026338 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.296783761 | 22.975540571 | 1.678756811 |
| y | 32.688953194 | -34.932572763 | -2.243619568 |
| z | -33.316537800 | 34.869866529 | 1.553328728 |
| μ [Debye] | 8.143630168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2152.73170431 | Eh |
| Dispersion correction | -0.03998696 | Eh |
| Final Single Point Energy | -2152.74533063 | Eh |
| Nuclear Repulsion | 5493.11326536 | Eh |
| Zero point vibrational energy | 0.45349401 | Eh |
| Total enthalpy | -2152.25304149 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0626677 | Eh |
| Rotational entropy | 0.01785334 | Eh |
| Translational entropy | 0.02153568 | Eh |
| Final entropy | 0.10205671 | Eh |
| Final Gibbs free energy | -2152.3550982 | Eh |
Report data
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