GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-syn_s_45ts_r_ircr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485598 |
| 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 | 1.552371 |
| C1 | H58 | 1.097363 |
| C1 | Rh10 | 2.072046 |
| C1 | C4 | 1.553039 |
| C2 | C3 | 1.412731 |
| C2 | C11 | 1.383501 |
| C2 | H59 | 1.084079 |
| C3 | C12 | 1.394419 |
| C3 | B19 | 1.644670 |
| C4 | B19 | 1.637627 |
| C4 | H42 | 1.099466 |
| C4 | C31 | 1.572064 |
| C5 | C7 | 1.388253 |
| C5 | C6 | 1.472425 |
| C5 | C36 | 1.490489 |
| C5 | Rh10 | 2.360898 |
| C6 | Rh10 | 2.093454 |
| C6 | C37 | 1.487799 |
| C6 | C8 | 1.448369 |
| C7 | C9 | 1.477618 |
| C7 | C38 | 1.486110 |
| C8 | C9 | 1.434138 |
| C8 | C40 | 1.489770 |
| C8 | Rh10 | 2.117757 |
| C9 | C39 | 1.490385 |
| C9 | Rh10 | 2.136182 |
| C11 | C14 | 1.385029 |
| C11 | F15 | 1.350032 |
| C12 | F18 | 1.345221 |
| C12 | C13 | 1.388687 |
| C13 | C14 | 1.391426 |
| C13 | F17 | 1.336670 |
| C14 | F16 | 1.335949 |
| B19 | C20 | 1.634024 |
| B19 | F41 | 1.527343 |
| C20 | C22 | 1.395879 |
| C20 | C21 | 1.392990 |
| C21 | F27 | 1.347578 |
| C21 | C23 | 1.391046 |
| C22 | F26 | 1.349416 |
| C22 | C24 | 1.387954 |
| C23 | C25 | 1.386292 |
| C23 | F28 | 1.339356 |
| C24 | F30 | 1.339821 |
| C24 | C25 | 1.387827 |
| C25 | F29 | 1.335965 |
| C31 | H65 | 1.086108 |
| C31 | C33 | 1.543882 |
| C31 | C35 | 1.521127 |
| C32 | H60 | 1.090552 |
| C32 | C33 | 1.538728 |
| C32 | C34 | 1.522460 |
| C33 | H62 | 1.096523 |
| C33 | H61 | 1.094406 |
| C34 | C35 | 1.337243 |
| C34 | H63 | 1.085079 |
| C35 | H64 | 1.085011 |
| C36 | H44 | 1.096033 |
| C36 | H43 | 1.097266 |
| C36 | H45 | 1.092045 |
| C37 | H57 | 1.093649 |
| C37 | H55 | 1.098734 |
| C37 | H56 | 1.092210 |
| C38 | H46 | 1.097419 |
| C38 | H48 | 1.096457 |
| C38 | H47 | 1.089922 |
| C39 | H49 | 1.098647 |
| C39 | H50 | 1.093825 |
| C39 | H51 | 1.091766 |
| C40 | H54 | 1.093663 |
| C40 | H52 | 1.097425 |
| C40 | H53 | 1.091215 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.15749265868544 | Eh |
| Nuclear Repulsion | 5699.74635065612074 | Eh |
| Electronic Energy | -7952.90384331480618 | Eh |
| One Electron Energy | -14496.65332093412144 | Eh |
| Two Electron Energy | 6543.74947761931526 | Eh |
| Potential Energy | -4428.05767869857300 | Eh |
| Kinetic Energy | 2174.90018603988710 | Eh |
| Virial Ratio | 2.03598202212732 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.251902715 | 49.945257559 | 3.693354844 |
| y | -18.913819382 | 21.379844785 | 2.466025403 |
| z | 0.549250076 | 0.213542908 | 0.762792985 |
| μ [Debye] | 11.453332884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.15749266 | Eh |
| Dispersion correction | -0.04075447 | Eh |
| Final Single Point Energy | -2253.19288094 | Eh |
| Nuclear Repulsion | 5699.74635066 | Eh |
| Zero point vibrational energy | 0.46667596 | Eh |
| Total enthalpy | -2252.68592672 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06494197 | Eh |
| Rotational entropy | 0.01794729 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10446747 | Eh |
| Final Gibbs free energy | -2252.79039419 | Eh |
Report data
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