GENERAL INFO
| Title: | CpSRhH2R_sH57F40_2_21ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485684 |
| 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 | C32 | 1.560545 |
| C1 | C2 | 1.478622 |
| C1 | C4 | 1.549831 |
| C1 | Rh10 | 2.060878 |
| C2 | C11 | 1.383161 |
| C2 | C3 | 1.422852 |
| C3 | B19 | 1.539355 |
| C3 | C12 | 1.392693 |
| C4 | B19 | 1.594827 |
| C4 | C31 | 1.577364 |
| C4 | H42 | 1.133508 |
| C5 | C6 | 1.461366 |
| C5 | C36 | 1.492733 |
| C5 | Rh10 | 2.292294 |
| C5 | C7 | 1.410444 |
| C6 | C37 | 1.491171 |
| C6 | C8 | 1.404785 |
| C7 | C9 | 1.460646 |
| C7 | C38 | 1.493500 |
| C7 | Rh10 | 2.203377 |
| C8 | C9 | 1.457458 |
| C8 | C40 | 1.492545 |
| C8 | Rh10 | 2.308394 |
| C9 | C39 | 1.492017 |
| C9 | Rh10 | 2.104248 |
| Rh10 | H65 | 1.570370 |
| C11 | F15 | 1.349436 |
| C11 | C14 | 1.388605 |
| C12 | C13 | 1.386543 |
| C12 | F18 | 1.338357 |
| C13 | C14 | 1.396729 |
| C13 | F17 | 1.337798 |
| C14 | F16 | 1.333781 |
| B19 | C20 | 1.557499 |
| C20 | C21 | 1.397887 |
| C20 | C22 | 1.398588 |
| C21 | C23 | 1.387546 |
| C21 | F27 | 1.339777 |
| C22 | C24 | 1.386307 |
| C22 | F26 | 1.340840 |
| C23 | F28 | 1.335635 |
| C23 | C25 | 1.389537 |
| C24 | F30 | 1.336158 |
| C24 | C25 | 1.390356 |
| C25 | F29 | 1.331487 |
| C31 | H64 | 1.092709 |
| C31 | C35 | 1.513279 |
| C31 | C33 | 1.549353 |
| C32 | H59 | 1.091644 |
| C32 | C33 | 1.554542 |
| C32 | C34 | 1.517743 |
| C33 | H60 | 1.094286 |
| C33 | H61 | 1.096652 |
| C34 | H62 | 1.081413 |
| C34 | C35 | 1.336479 |
| C35 | H63 | 1.084496 |
| C36 | H45 | 1.092342 |
| C36 | H43 | 1.098389 |
| C36 | H44 | 1.093862 |
| C37 | H57 | 1.094242 |
| C37 | H56 | 1.091524 |
| C37 | H55 | 1.098107 |
| C38 | H47 | 1.092859 |
| C38 | H48 | 1.092259 |
| C38 | H46 | 1.097978 |
| C39 | H50 | 1.092264 |
| C39 | H51 | 1.092991 |
| C39 | H49 | 1.099197 |
| C40 | H54 | 1.091795 |
| C40 | H53 | 1.095100 |
| C40 | H52 | 1.097453 |
| F41 | H58 | 0.959436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.14994178092093 | Eh |
| Nuclear Repulsion | 5649.13996054026939 | Eh |
| Electronic Energy | -7902.28990232119031 | Eh |
| One Electron Energy | -14393.91949839946028 | Eh |
| Two Electron Energy | 6491.62959607826997 | Eh |
| Potential Energy | -4427.94680835331019 | Eh |
| Kinetic Energy | 2174.79686657238881 | Eh |
| Virial Ratio | 2.03602776719649 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -53.824423281 | 56.483318622 | 2.658895340 |
| y | -17.898935510 | 17.531122560 | -0.367812950 |
| z | 4.781011876 | -2.980745479 | 1.800266397 |
| μ [Debye] | 8.215148506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.14994178 | Eh |
| Dispersion correction | -0.04011441 | Eh |
| Final Single Point Energy | -2253.15820794 | Eh |
| Nuclear Repulsion | 5649.13996054 | Eh |
| Zero point vibrational energy | 0.46101986 | Eh |
| Total enthalpy | -2252.65587463 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06746733 | Eh |
| Rotational entropy | 0.01804472 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10709026 | Eh |
| Final Gibbs free energy | -2252.76296489 | Eh |
Report data
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