GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i1b_sC33H64_27ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485651 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.415584 |
| C1 | C2 | 1.470127 |
| C1 | C32 | 1.528880 |
| C1 | Rh10 | 2.220226 |
| C2 | C11 | 1.383253 |
| C2 | C3 | 1.408759 |
| C3 | C12 | 1.377168 |
| C3 | B19 | 1.636186 |
| C4 | C31 | 1.541154 |
| C4 | B19 | 1.661352 |
| C5 | C7 | 1.420248 |
| C5 | C36 | 1.493103 |
| C5 | C6 | 1.462504 |
| C5 | Rh10 | 2.299668 |
| C6 | C8 | 1.419259 |
| C6 | Rh10 | 2.337323 |
| C6 | C37 | 1.491222 |
| C7 | C9 | 1.442925 |
| C7 | C38 | 1.492802 |
| C7 | Rh10 | 2.260240 |
| C8 | C40 | 1.492629 |
| C8 | Rh10 | 2.317785 |
| C8 | C9 | 1.442522 |
| C9 | C39 | 1.492751 |
| C9 | Rh10 | 2.220454 |
| Rh10 | H65 | 1.554387 |
| Rh10 | H64 | 1.551657 |
| Rh10 | C34 | 2.193772 |
| C11 | F15 | 1.350856 |
| C11 | C14 | 1.389179 |
| C12 | C13 | 1.394613 |
| C12 | F18 | 1.346454 |
| C13 | F17 | 1.338765 |
| C13 | C14 | 1.392196 |
| C14 | F16 | 1.339197 |
| B19 | F63 | 1.410741 |
| B19 | C20 | 1.650642 |
| C20 | C22 | 1.394420 |
| C20 | C21 | 1.391469 |
| C21 | C23 | 1.391008 |
| C21 | F27 | 1.348658 |
| C22 | F26 | 1.350136 |
| C22 | C24 | 1.387792 |
| C23 | F28 | 1.339485 |
| C23 | C25 | 1.387031 |
| C24 | C25 | 1.388855 |
| C24 | F30 | 1.340249 |
| C25 | F29 | 1.336261 |
| C31 | H59 | 1.090252 |
| C31 | C35 | 1.536170 |
| C31 | C33 | 1.558514 |
| C32 | H56 | 1.090547 |
| C32 | C34 | 1.560060 |
| C32 | C33 | 1.543923 |
| C33 | H57 | 1.097133 |
| C33 | H58 | 1.095594 |
| C34 | C35 | 1.532545 |
| C34 | H60 | 1.091526 |
| C35 | H62 | 1.101242 |
| C35 | H61 | 1.089869 |
| C36 | H41 | 1.096468 |
| C36 | H42 | 1.088617 |
| C36 | H43 | 1.095276 |
| C37 | H54 | 1.093076 |
| C37 | H55 | 1.090245 |
| C37 | H53 | 1.098493 |
| C38 | H44 | 1.097939 |
| C38 | H46 | 1.092235 |
| C38 | H45 | 1.092485 |
| C39 | H49 | 1.092980 |
| C39 | H48 | 1.092405 |
| C39 | H47 | 1.097851 |
| C40 | H50 | 1.097368 |
| C40 | H52 | 1.091917 |
| C40 | H51 | 1.095056 |
Solvation input
| CPCM Dielectric | -0.01809096041509Eh |
Parameters: |
|
| Epsilon | 2.3741 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| Rh | 1.9500 |
| F | 1.7300 |
| B | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.02458808171468 | Eh |
| Nuclear Repulsion | 5784.91371003407585 | Eh |
| Electronic Energy | -8037.91310762390094 | Eh |
| One Electron Energy | -14665.85944463486703 | Eh |
| Two Electron Energy | 6627.94633701096609 | Eh |
| Potential Energy | -4426.41887510291053 | Eh |
| Kinetic Energy | 2173.39428702119585 | Eh |
| Virial Ratio | 2.03663868150204 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.111896123 | 1.648105407 | 1.536209284 |
| y | -30.054277835 | 29.896764169 | -0.157513666 |
| z | -73.628457920 | 79.655615921 | 6.027158001 |
| μ [Debye] | 15.814678873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.02458808 | Eh |
| Dispersion correction | -0.04467832 | Eh |
| Final Single Point Energy | -2253.0692664 | Eh |
| CPCM Dielectric | -0.01809096 | Eh |
| Nuclear Repulsion | 5784.91371003 | Eh |
Report data
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