GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-syn_sC0C1_2_102ts-m |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485590 |
| 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 | Rh10 | 2.091301 |
| C1 | H58 | 1.193875 |
| C1 | C32 | 1.533567 |
| C1 | C4 | 1.494663 |
| C2 | C11 | 1.388073 |
| C2 | C3 | 1.410919 |
| C2 | Rh10 | 2.129278 |
| C3 | C12 | 1.384833 |
| C3 | B19 | 1.646939 |
| C4 | B19 | 1.672758 |
| C4 | C31 | 1.571549 |
| C4 | H42 | 1.097846 |
| C5 | C36 | 1.488465 |
| C5 | C6 | 1.471223 |
| C5 | C7 | 1.385565 |
| C6 | Rh10 | 2.256393 |
| C6 | C37 | 1.490660 |
| C6 | C8 | 1.419883 |
| C7 | C9 | 1.476827 |
| C7 | C38 | 1.485015 |
| C8 | Rh10 | 2.199198 |
| C8 | C9 | 1.439980 |
| C8 | C40 | 1.493483 |
| C9 | Rh10 | 2.172195 |
| C9 | C39 | 1.490367 |
| Rh10 | H59 | 1.531582 |
| Rh10 | H58 | 1.789529 |
| C11 | F15 | 1.352327 |
| C11 | C14 | 1.390334 |
| C12 | C13 | 1.394619 |
| C12 | F18 | 1.348121 |
| C13 | F17 | 1.336249 |
| C13 | C14 | 1.384619 |
| C14 | F16 | 1.339272 |
| B19 | C20 | 1.632544 |
| B19 | F41 | 1.440850 |
| C20 | C21 | 1.388441 |
| C20 | C22 | 1.394860 |
| C21 | F27 | 1.353314 |
| C21 | C23 | 1.391928 |
| C22 | C24 | 1.386016 |
| C22 | F26 | 1.349587 |
| C23 | C25 | 1.385510 |
| C23 | F28 | 1.340768 |
| C24 | F30 | 1.340030 |
| C24 | C25 | 1.389291 |
| C25 | F29 | 1.336822 |
| C31 | H65 | 1.087691 |
| C31 | C35 | 1.526801 |
| C31 | C33 | 1.542645 |
| C32 | C34 | 1.534064 |
| C32 | H60 | 1.090098 |
| C32 | C33 | 1.544594 |
| C33 | H61 | 1.093330 |
| C33 | H62 | 1.091075 |
| C34 | C35 | 1.337246 |
| C34 | H63 | 1.083873 |
| C35 | H64 | 1.084672 |
| C36 | H43 | 1.097509 |
| C36 | H44 | 1.095015 |
| C36 | H45 | 1.089932 |
| C37 | H55 | 1.098686 |
| C37 | H56 | 1.092303 |
| C37 | H57 | 1.093429 |
| C38 | H48 | 1.094577 |
| C38 | H46 | 1.098125 |
| C38 | H47 | 1.089382 |
| C39 | H49 | 1.098681 |
| C39 | H50 | 1.092598 |
| C39 | H51 | 1.091465 |
| C40 | H52 | 1.097593 |
| C40 | H54 | 1.092341 |
| C40 | H53 | 1.092096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.10639994035137 | Eh |
| Nuclear Repulsion | 5785.91606345253422 | Eh |
| Electronic Energy | -8039.02246339288558 | Eh |
| One Electron Energy | -14668.46085803641836 | Eh |
| Two Electron Energy | 6629.43839464353277 | Eh |
| Potential Energy | -4427.91753377038731 | Eh |
| Kinetic Energy | 2174.81113383003640 | Eh |
| Virial Ratio | 2.03600094964220 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.774217840 | 63.525727706 | 3.751509866 |
| y | -43.671795996 | 45.002641086 | 1.330845090 |
| z | -43.136270770 | 44.904712367 | 1.768441597 |
| μ [Debye] | 11.071379027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.10639994 | Eh |
| Dispersion correction | -0.04128056 | Eh |
| Final Single Point Energy | -2253.14053312 | Eh |
| Nuclear Repulsion | 5785.91606345 | Eh |
| Zero point vibrational energy | 0.4614439 | Eh |
| Total enthalpy | -2252.6098994 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06246309 | Eh |
| Rotational entropy | 0.01795458 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10199588 | Eh |
| Final Gibbs free energy | -2252.71325807 | Eh |
Report data
This HTML file
