GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i2_sF62H64_93ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485658 |
| 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 | C2 | 1.466721 |
| C1 | C32 | 1.536384 |
| C1 | C4 | 1.420959 |
| C1 | Rh10 | 2.324372 |
| C2 | C3 | 1.419117 |
| C2 | C11 | 1.383564 |
| C3 | B19 | 1.614088 |
| C3 | C12 | 1.374474 |
| C4 | C31 | 1.528890 |
| C4 | B19 | 1.606485 |
| C4 | Rh10 | 2.156961 |
| C5 | C6 | 1.433135 |
| C5 | Rh10 | 2.210701 |
| C5 | C36 | 1.493655 |
| C5 | C7 | 1.455322 |
| C6 | C8 | 1.422293 |
| C6 | Rh10 | 2.315801 |
| C6 | C37 | 1.493097 |
| C7 | Rh10 | 2.266270 |
| C7 | C38 | 1.494425 |
| C7 | C9 | 1.418640 |
| C8 | C40 | 1.492056 |
| C8 | C9 | 1.452396 |
| C8 | Rh10 | 2.350363 |
| C9 | C39 | 1.492158 |
| C9 | Rh10 | 2.323827 |
| Rh10 | H65 | 1.885550 |
| Rh10 | H64 | 1.566324 |
| Rh10 | C35 | 2.109080 |
| C11 | C14 | 1.393792 |
| C11 | F15 | 1.349338 |
| C12 | F18 | 1.344643 |
| C12 | C13 | 1.397439 |
| C13 | C14 | 1.389401 |
| C13 | F17 | 1.336971 |
| C14 | F16 | 1.337358 |
| B19 | C20 | 1.595441 |
| B19 | F63 | 1.633657 |
| C20 | C22 | 1.395576 |
| C20 | C21 | 1.392986 |
| C21 | F27 | 1.343868 |
| C21 | C23 | 1.390425 |
| C22 | F26 | 1.347613 |
| C22 | C24 | 1.386768 |
| C23 | F28 | 1.337444 |
| C23 | C25 | 1.387766 |
| C24 | F30 | 1.338107 |
| C24 | C25 | 1.389451 |
| C25 | F29 | 1.334460 |
| C31 | H59 | 1.090527 |
| C31 | C33 | 1.543720 |
| C31 | C35 | 1.566102 |
| C32 | H56 | 1.091199 |
| C32 | C33 | 1.556626 |
| C32 | C34 | 1.540361 |
| C33 | H57 | 1.096713 |
| C33 | H58 | 1.096622 |
| C34 | H62 | 1.092332 |
| C34 | H60 | 1.101372 |
| C34 | C35 | 1.532708 |
| C35 | H61 | 1.090719 |
| C36 | H41 | 1.098169 |
| C36 | H42 | 1.093330 |
| C36 | H43 | 1.092177 |
| C37 | H55 | 1.095110 |
| C37 | H53 | 1.097391 |
| C37 | H54 | 1.092487 |
| C38 | H45 | 1.092839 |
| C38 | H46 | 1.092571 |
| C38 | H44 | 1.097765 |
| C39 | H49 | 1.092530 |
| C39 | H47 | 1.097976 |
| C39 | H48 | 1.093024 |
| C40 | H50 | 1.098265 |
| C40 | H52 | 1.093265 |
| C40 | H51 | 1.090893 |
| F63 | H65 | 1.118763 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17962408478525 | Eh |
| Nuclear Repulsion | 5793.46892837702399 | Eh |
| Electronic Energy | -8046.64855246180923 | Eh |
| One Electron Energy | -14682.55121767064702 | Eh |
| Two Electron Energy | 6635.90266520883779 | Eh |
| Potential Energy | -4427.88873631965089 | Eh |
| Kinetic Energy | 2174.70911223486564 | Eh |
| Virial Ratio | 2.03608322207713 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.229801213 | 32.395468798 | 2.165667585 |
| y | 44.185314705 | -45.401818569 | -1.216503865 |
| z | -27.490050796 | 29.926798594 | 2.436747799 |
| μ [Debye] | 8.844484667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17962408 | Eh |
| Dispersion correction | -0.04160157 | Eh |
| Final Single Point Energy | -2253.18475673 | Eh |
| Nuclear Repulsion | 5793.46892838 | Eh |
| Zero point vibrational energy | 0.45970796 | Eh |
| Total enthalpy | -2252.68570738 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0626585 | Eh |
| Rotational entropy | 0.01795853 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10219524 | Eh |
| Final Gibbs free energy | -2252.78790262 | Eh |
Report data
This HTML file
