GENERAL INFO
| Title: | CpSRhH_BF_MIts_i2_sRh9H61_75ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485646 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.541081 |
| C1 | C2 | 1.459291 |
| C1 | C4 | 1.414926 |
| C1 | Rh10 | 2.240434 |
| C2 | C11 | 1.384213 |
| C2 | C3 | 1.411312 |
| C3 | C12 | 1.376512 |
| C3 | B19 | 1.641689 |
| C4 | C31 | 1.533764 |
| C4 | B19 | 1.657523 |
| C4 | Rh10 | 2.272403 |
| C5 | C6 | 1.436287 |
| C5 | C36 | 1.491700 |
| C5 | C7 | 1.427697 |
| C5 | Rh10 | 2.268367 |
| C6 | C37 | 1.492878 |
| C6 | Rh10 | 2.218577 |
| C6 | C8 | 1.448109 |
| C7 | C38 | 1.490664 |
| C7 | Rh10 | 2.265511 |
| C7 | C9 | 1.454773 |
| C8 | C9 | 1.425029 |
| C8 | C40 | 1.493191 |
| C8 | Rh10 | 2.241644 |
| C9 | C39 | 1.487249 |
| C9 | Rh10 | 2.249277 |
| Rh10 | H62 | 1.606439 |
| Rh10 | C35 | 2.140335 |
| Rh10 | C34 | 2.205418 |
| C11 | C14 | 1.388955 |
| C11 | F15 | 1.350882 |
| C12 | C13 | 1.395127 |
| C12 | F18 | 1.346058 |
| C13 | F17 | 1.338653 |
| C13 | C14 | 1.392996 |
| C14 | F16 | 1.339597 |
| B19 | C20 | 1.646298 |
| B19 | F63 | 1.412721 |
| C20 | C21 | 1.391017 |
| C20 | C22 | 1.394088 |
| C21 | F27 | 1.348509 |
| C21 | C23 | 1.391039 |
| C22 | C24 | 1.387997 |
| C22 | F26 | 1.349699 |
| C23 | F28 | 1.339729 |
| C23 | C25 | 1.387371 |
| C24 | F30 | 1.340413 |
| C24 | C25 | 1.388825 |
| C25 | F29 | 1.336613 |
| C31 | C33 | 1.550436 |
| C31 | C35 | 1.533028 |
| C31 | H59 | 1.088930 |
| C32 | H56 | 1.089915 |
| C32 | C33 | 1.547745 |
| C32 | C34 | 1.543134 |
| C33 | H58 | 1.096012 |
| C33 | H57 | 1.097749 |
| C34 | H60 | 1.087591 |
| C34 | C35 | 1.437781 |
| C35 | H61 | 1.084977 |
| C36 | H42 | 1.093710 |
| C36 | H41 | 1.097646 |
| C36 | H43 | 1.092528 |
| C37 | H53 | 1.097607 |
| C37 | H55 | 1.093379 |
| C37 | H54 | 1.092566 |
| C38 | H45 | 1.093003 |
| C38 | H44 | 1.098486 |
| C38 | H46 | 1.089883 |
| C39 | H48 | 1.090717 |
| C39 | H47 | 1.098639 |
| C39 | H49 | 1.092983 |
| C40 | H52 | 1.092430 |
| C40 | H50 | 1.097776 |
| C40 | H51 | 1.093223 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.00711775584296 | Eh |
| Nuclear Repulsion | 5743.08200839823803 | Eh |
| Electronic Energy | -7995.08912615408099 | Eh |
| One Electron Energy | -14581.12526162183713 | Eh |
| Two Electron Energy | 6586.03613546775614 | Eh |
| Potential Energy | -4425.64141525559899 | Eh |
| Kinetic Energy | 2173.63429749975558 | Eh |
| Virial Ratio | 2.03605612054716 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.432135161 | 31.722075400 | 2.289940238 |
| y | 22.386456572 | -24.397696037 | -2.011239465 |
| z | -63.897525532 | 68.032019000 | 4.134493467 |
| μ [Debye] | 13.055775806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.00711776 | Eh |
| Dispersion correction | -0.04031657 | Eh |
| Final Single Point Energy | -2252.01640071 | Eh |
| Nuclear Repulsion | 5743.0820084 | Eh |
| Zero point vibrational energy | 0.44084038 | Eh |
| Total enthalpy | -2251.53639528 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06276168 | Eh |
| Rotational entropy | 0.01793346 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10226913 | Eh |
| Final Gibbs free energy | -2251.63866441 | Eh |
Report data
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