GENERAL INFO
| Title: | CpSRhH2R_sH57F40_2_21ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485682 |
| 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 | C32 | 1.561342 |
| C1 | C2 | 1.482721 |
| C1 | C4 | 1.546008 |
| C1 | Rh10 | 2.066146 |
| C2 | C11 | 1.383510 |
| C2 | C3 | 1.413095 |
| C3 | C12 | 1.384888 |
| C3 | B19 | 1.572231 |
| C4 | B19 | 1.617569 |
| C4 | C31 | 1.575443 |
| C4 | H42 | 1.139143 |
| C5 | C6 | 1.458806 |
| C5 | C36 | 1.492638 |
| C5 | Rh10 | 2.302685 |
| C5 | C7 | 1.408269 |
| C6 | C37 | 1.491313 |
| C6 | Rh10 | 2.348804 |
| C6 | C8 | 1.412374 |
| C7 | C9 | 1.463821 |
| C7 | C38 | 1.492828 |
| C7 | Rh10 | 2.213720 |
| C8 | C9 | 1.451271 |
| C8 | C40 | 1.492912 |
| C8 | Rh10 | 2.274831 |
| C9 | C39 | 1.491771 |
| C9 | Rh10 | 2.106882 |
| Rh10 | H65 | 1.601433 |
| C11 | F15 | 1.352433 |
| C11 | C14 | 1.389256 |
| C12 | C13 | 1.390497 |
| C12 | F18 | 1.342751 |
| C13 | F17 | 1.338752 |
| C13 | C14 | 1.393331 |
| C14 | F16 | 1.336906 |
| B19 | C20 | 1.578413 |
| C20 | C21 | 1.394476 |
| C20 | C22 | 1.395668 |
| C21 | F27 | 1.341576 |
| C21 | C23 | 1.389822 |
| C22 | C24 | 1.386625 |
| C22 | F26 | 1.345449 |
| C23 | F28 | 1.336536 |
| C23 | C25 | 1.388132 |
| C24 | F30 | 1.337576 |
| C24 | C25 | 1.390011 |
| C25 | F29 | 1.333357 |
| C31 | C35 | 1.513102 |
| C31 | H64 | 1.092627 |
| C31 | C33 | 1.548716 |
| C32 | H59 | 1.091623 |
| C32 | C33 | 1.556644 |
| C32 | C34 | 1.516060 |
| C33 | H60 | 1.094444 |
| C33 | H61 | 1.095827 |
| C34 | C35 | 1.336624 |
| C34 | H62 | 1.081245 |
| C35 | H63 | 1.084757 |
| C36 | H45 | 1.092271 |
| C36 | H43 | 1.098358 |
| C36 | H44 | 1.093801 |
| C37 | H57 | 1.094190 |
| C37 | H56 | 1.090900 |
| C37 | H55 | 1.097829 |
| C38 | H47 | 1.092639 |
| C38 | H48 | 1.092187 |
| C38 | H46 | 1.097885 |
| C39 | H50 | 1.092365 |
| C39 | H49 | 1.099065 |
| C39 | H51 | 1.092891 |
| C40 | H52 | 1.097362 |
| C40 | H53 | 1.094682 |
| C40 | H54 | 1.091391 |
| F41 | H58 | 1.023315 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.15088244848084 | Eh |
| Nuclear Repulsion | 5672.30298169622438 | Eh |
| Electronic Energy | -7925.45386414470522 | Eh |
| One Electron Energy | -14440.27560004889710 | Eh |
| Two Electron Energy | 6514.82173590419188 | Eh |
| Potential Energy | -4427.92436319284297 | Eh |
| Kinetic Energy | 2174.77348074436213 | Eh |
| Virial Ratio | 2.03603934037180 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.848236278 | 61.251255762 | 3.403019484 |
| y | -15.692508836 | 15.322650179 | -0.369858657 |
| z | 8.750541779 | -7.280783212 | 1.469758567 |
| μ [Debye] | 9.468846550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.15088245 | Eh |
| Dispersion correction | -0.04051556 | Eh |
| Final Single Point Energy | -2253.15593869 | Eh |
| Nuclear Repulsion | 5672.3029817 | Eh |
| Zero point vibrational energy | 0.46035456 | Eh |
| Total enthalpy | -2252.65575933 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06399445 | Eh |
| Rotational entropy | 0.01803922 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10361188 | Eh |
| Final Gibbs free energy | -2252.75937121 | Eh |
Report data
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