GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i1b_sps |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485703 |
| 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 | 1.408845 |
| C1 | C2 | 1.471569 |
| C1 | C32 | 1.536119 |
| C1 | Rh10 | 2.212948 |
| C2 | C11 | 1.382753 |
| C2 | C3 | 1.410603 |
| C3 | C12 | 1.375533 |
| C3 | B19 | 1.635189 |
| C4 | C31 | 1.536899 |
| C4 | B19 | 1.654816 |
| C5 | C7 | 1.402391 |
| C5 | C36 | 1.488852 |
| C5 | C6 | 1.469940 |
| C5 | Rh10 | 2.314272 |
| C6 | C8 | 1.438461 |
| C6 | Rh10 | 2.230759 |
| C6 | C37 | 1.490131 |
| C7 | C9 | 1.465122 |
| C7 | C38 | 1.492222 |
| C7 | Rh10 | 2.294760 |
| C8 | C40 | 1.492593 |
| C8 | Rh10 | 2.251900 |
| C8 | C9 | 1.423572 |
| C9 | C39 | 1.492372 |
| C9 | Rh10 | 2.214651 |
| Rh10 | H65 | 1.725218 |
| Rh10 | H64 | 1.732947 |
| Rh10 | C34 | 2.110468 |
| C11 | F15 | 1.354745 |
| C11 | C14 | 1.389466 |
| C12 | C13 | 1.395835 |
| C12 | F18 | 1.346627 |
| C13 | F17 | 1.339071 |
| C13 | C14 | 1.391080 |
| C14 | F16 | 1.339661 |
| B19 | F63 | 1.413587 |
| B19 | C20 | 1.650783 |
| C20 | C22 | 1.394961 |
| C20 | C21 | 1.391839 |
| C21 | C23 | 1.390912 |
| C21 | F27 | 1.348248 |
| C22 | F26 | 1.349173 |
| C22 | C24 | 1.387854 |
| C23 | F28 | 1.339522 |
| C23 | C25 | 1.387071 |
| C24 | C25 | 1.388725 |
| C24 | F30 | 1.340108 |
| C25 | F29 | 1.336202 |
| C31 | H59 | 1.090249 |
| C31 | C35 | 1.539217 |
| C31 | C33 | 1.558391 |
| C32 | H56 | 1.091108 |
| C32 | C34 | 1.563470 |
| C32 | C33 | 1.543600 |
| C33 | H57 | 1.097086 |
| C33 | H58 | 1.095851 |
| C34 | C35 | 1.524751 |
| C34 | H60 | 1.092232 |
| C35 | H62 | 1.101357 |
| C35 | H61 | 1.090289 |
| C36 | H41 | 1.098541 |
| C36 | H42 | 1.089848 |
| C36 | H43 | 1.093374 |
| C37 | H54 | 1.092746 |
| C37 | H55 | 1.090307 |
| C37 | H53 | 1.098984 |
| C38 | H44 | 1.097862 |
| C38 | H46 | 1.093138 |
| C38 | H45 | 1.092283 |
| C39 | H49 | 1.092950 |
| C39 | H48 | 1.092723 |
| C39 | H47 | 1.098185 |
| C40 | H50 | 1.096961 |
| C40 | H52 | 1.091298 |
| C40 | H51 | 1.094746 |
Solvation input
| CPCM Dielectric | -0.01902776324518Eh |
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 | -2253.03669819010202 | Eh |
| Nuclear Repulsion | 5788.37164079253853 | Eh |
| Electronic Energy | -8041.38239234823322 | Eh |
| One Electron Energy | -14673.01460740311086 | Eh |
| Two Electron Energy | 6631.63221505487763 | Eh |
| Potential Energy | -4426.58960014420609 | Eh |
| Kinetic Energy | 2173.55290195410407 | Eh |
| Virial Ratio | 2.03656860441011 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.184493875 | 1.734976636 | 1.550482761 |
| y | -28.271515087 | 28.673333842 | 0.401818755 |
| z | -73.522527300 | 79.656678295 | 6.134150995 |
| μ [Debye] | 16.114530951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.03669819 | Eh |
| Dispersion correction | -0.04495192 | Eh |
| Final Single Point Energy | -2253.08165011 | Eh |
| CPCM Dielectric | -0.01902776 | Eh |
| Nuclear Repulsion | 5788.37164079 | Eh |
Report data
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