GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-anti_sC0H57_10ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485708 |
| 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 | 1.545444 |
| C1 | H65 | 1.087092 |
| C1 | C4 | 1.495089 |
| C1 | Rh10 | 2.146321 |
| C2 | C11 | 1.383642 |
| C2 | C3 | 1.406924 |
| C2 | Rh10 | 2.055824 |
| C3 | C12 | 1.388340 |
| C3 | B19 | 1.632157 |
| C4 | C31 | 1.574630 |
| C4 | B19 | 1.681738 |
| C4 | H42 | 1.164545 |
| C4 | Rh10 | 2.355704 |
| C5 | C7 | 1.418046 |
| C5 | C6 | 1.468623 |
| C5 | Rh10 | 2.256489 |
| C5 | C36 | 1.492626 |
| C6 | C37 | 1.488207 |
| C6 | C8 | 1.398263 |
| C7 | C38 | 1.490587 |
| C7 | C9 | 1.441928 |
| C7 | Rh10 | 2.260206 |
| C8 | C40 | 1.491325 |
| C8 | C9 | 1.466020 |
| C8 | Rh10 | 2.340154 |
| C9 | C39 | 1.491047 |
| C9 | Rh10 | 2.200976 |
| Rh10 | H42 | 1.891165 |
| Rh10 | H58 | 1.571516 |
| C11 | C14 | 1.389375 |
| C11 | F15 | 1.358663 |
| C12 | F18 | 1.349090 |
| C12 | C13 | 1.389000 |
| C13 | C14 | 1.386272 |
| C13 | F17 | 1.339555 |
| C14 | F16 | 1.341380 |
| B19 | F41 | 1.421760 |
| B19 | C20 | 1.634538 |
| C20 | C22 | 1.394660 |
| C20 | C21 | 1.392926 |
| C21 | C23 | 1.387735 |
| C21 | F27 | 1.353857 |
| C22 | F26 | 1.345686 |
| C22 | C24 | 1.391114 |
| C23 | C25 | 1.388047 |
| C23 | F28 | 1.339847 |
| C24 | C25 | 1.387015 |
| C24 | F30 | 1.339688 |
| C25 | F29 | 1.336375 |
| C31 | C35 | 1.512497 |
| C31 | H64 | 1.091355 |
| C31 | C33 | 1.553760 |
| C32 | H59 | 1.091325 |
| C32 | C33 | 1.555493 |
| C32 | C34 | 1.515451 |
| C33 | H61 | 1.094430 |
| C33 | H60 | 1.094252 |
| C34 | H62 | 1.083475 |
| C34 | C35 | 1.337413 |
| C35 | H63 | 1.082293 |
| C36 | H44 | 1.092281 |
| C36 | H45 | 1.093022 |
| C36 | H43 | 1.098415 |
| C37 | H56 | 1.090745 |
| C37 | H55 | 1.098338 |
| C37 | H57 | 1.092985 |
| C38 | H46 | 1.097209 |
| C38 | H48 | 1.089630 |
| C38 | H47 | 1.093692 |
| C39 | H51 | 1.092531 |
| C39 | H49 | 1.098575 |
| C39 | H50 | 1.088815 |
| C40 | H52 | 1.097772 |
| C40 | H54 | 1.091453 |
| C40 | H53 | 1.093697 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.15684606558261 | Eh |
| Nuclear Repulsion | 5769.22352067801330 | Eh |
| Electronic Energy | -8022.38036674359591 | Eh |
| One Electron Energy | -14634.62289521234379 | Eh |
| Two Electron Energy | 6612.24252846874788 | Eh |
| Potential Energy | -4427.79949569673045 | Eh |
| Kinetic Energy | 2174.64264963114783 | Eh |
| Virial Ratio | 2.03610441303897 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.570412277 | 27.061951080 | 4.491538803 |
| y | -49.241469627 | 51.681844110 | 2.440374484 |
| z | -5.724328186 | 8.058012761 | 2.333684576 |
| μ [Debye] | 14.282876637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.15684607 | Eh |
| Dispersion correction | -0.0420931 | Eh |
| Final Single Point Energy | -2253.16408717 | Eh |
| Nuclear Repulsion | 5769.22352068 | Eh |
| Zero point vibrational energy | 0.46121272 | Eh |
| Total enthalpy | -2252.66307558 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06364908 | Eh |
| Rotational entropy | 0.01794181 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.1031691 | Eh |
| Final Gibbs free energy | -2252.76625793 | Eh |
Report data
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