GENERAL INFO
| Title: | CpS-Rh-HBC6F52_CFact |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485710 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Nelson, David |
| Formula: | C22H16BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | B27 | 2.342604 |
| Rh1 | C28 | 2.239403 |
| Rh1 | C29 | 1.951940 |
| Rh1 | F49 | 2.179928 |
| Rh1 | C6 | 2.180413 |
| Rh1 | C4 | 2.230983 |
| Rh1 | C5 | 2.206194 |
| Rh1 | C2 | 2.275652 |
| Rh1 | C3 | 2.151298 |
| C2 | C3 | 1.454434 |
| C2 | C7 | 1.491780 |
| C2 | C4 | 1.408160 |
| C3 | C5 | 1.450383 |
| C3 | C11 | 1.490377 |
| C4 | C6 | 1.475538 |
| C4 | C23 | 1.490729 |
| C5 | C6 | 1.422173 |
| C5 | C15 | 1.491291 |
| C6 | C19 | 1.489606 |
| C7 | H8 | 1.090249 |
| C7 | H9 | 1.097266 |
| C7 | H10 | 1.093936 |
| C11 | H13 | 1.093257 |
| C11 | H14 | 1.098204 |
| C11 | H12 | 1.092828 |
| C15 | H18 | 1.092136 |
| C15 | H17 | 1.097707 |
| C15 | H16 | 1.093380 |
| C19 | H20 | 1.093084 |
| C19 | H22 | 1.098146 |
| C19 | H21 | 1.092130 |
| C23 | H24 | 1.091405 |
| C23 | H25 | 1.095120 |
| C23 | H26 | 1.097421 |
| B27 | C28 | 1.576165 |
| B27 | H50 | 1.197104 |
| B27 | C34 | 1.561846 |
| C28 | C30 | 1.415493 |
| C28 | C29 | 1.411506 |
| C29 | C31 | 1.384190 |
| C30 | F45 | 1.338661 |
| C30 | C32 | 1.376959 |
| C31 | C33 | 1.378290 |
| C31 | F48 | 1.339380 |
| C32 | C33 | 1.412361 |
| C32 | F46 | 1.337366 |
| C33 | F47 | 1.332990 |
| C34 | C36 | 1.395715 |
| C34 | C35 | 1.399206 |
| C35 | C37 | 1.386949 |
| C35 | F44 | 1.338239 |
| C36 | C38 | 1.384887 |
| C36 | F40 | 1.348557 |
| C37 | F43 | 1.337211 |
| C37 | C39 | 1.389939 |
| C38 | C39 | 1.389911 |
| C38 | F41 | 1.339892 |
| C39 | F42 | 1.334171 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1981.63988581466583 | Eh |
| Nuclear Repulsion | 4293.32040062028500 | Eh |
| Electronic Energy | -6274.96028643495083 | Eh |
| One Electron Energy | -11322.69880018384902 | Eh |
| Two Electron Energy | 5047.73851374889819 | Eh |
| Potential Energy | -3886.25365678221488 | Eh |
| Kinetic Energy | 1904.61377096754904 | Eh |
| Virial Ratio | 2.04044185546762 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.174875527 | -2.955553281 | -1.780677754 |
| y | -12.859714507 | 12.401350269 | -0.458364238 |
| z | 21.872304425 | -24.547410193 | -2.675105768 |
| μ [Debye] | 8.250905704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1981.63988581 | Eh |
| Dispersion correction | -0.0291523 | Eh |
| Final Single Point Energy | -1981.65229366 | Eh |
| Nuclear Repulsion | 4293.32040062 | Eh |
| Zero point vibrational energy | 0.33145815 | Eh |
| Total enthalpy | -1981.28588363 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05566334 | Eh |
| Rotational entropy | 0.01748745 | Eh |
| Translational entropy | 0.02137075 | Eh |
| Final entropy | 0.09452153 | Eh |
| Final Gibbs free energy | -1981.38040517 | Eh |
Report data
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