GENERAL INFO
| Title: | CpSRhH2R_sRh9H41_2_19ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485677 |
| 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 | 1.430965 |
| C1 | C2 | 1.439753 |
| C1 | C32 | 1.525966 |
| C1 | Rh10 | 2.203393 |
| C2 | C3 | 1.435727 |
| C2 | C11 | 1.406798 |
| C2 | Rh10 | 2.333723 |
| C3 | C12 | 1.390634 |
| C3 | B19 | 1.657843 |
| C4 | B19 | 1.665437 |
| C4 | C31 | 1.555044 |
| C4 | Rh10 | 2.273594 |
| C5 | C36 | 1.492078 |
| C5 | C7 | 1.464237 |
| C5 | C6 | 1.360704 |
| C6 | C37 | 1.488832 |
| C6 | C8 | 1.509230 |
| C7 | C38 | 1.483794 |
| C7 | C9 | 1.386347 |
| C8 | C40 | 1.508728 |
| C8 | C9 | 1.464031 |
| C8 | Rh10 | 2.164809 |
| C9 | C39 | 1.501021 |
| Rh10 | H58 | 1.580482 |
| Rh10 | H65 | 1.533056 |
| Rh10 | H42 | 1.585144 |
| C11 | C14 | 1.374917 |
| C11 | F15 | 1.337708 |
| C12 | C13 | 1.383835 |
| C12 | F18 | 1.339259 |
| C13 | F17 | 1.331483 |
| C13 | C14 | 1.408023 |
| C14 | F16 | 1.333002 |
| B19 | C20 | 1.642873 |
| B19 | F41 | 1.400876 |
| C20 | C22 | 1.393817 |
| C20 | C21 | 1.389712 |
| C21 | F27 | 1.352961 |
| C21 | C23 | 1.390581 |
| C22 | C24 | 1.387889 |
| C22 | F26 | 1.349057 |
| C23 | F28 | 1.338684 |
| C23 | C25 | 1.387602 |
| C24 | F30 | 1.338732 |
| C24 | C25 | 1.389242 |
| C25 | F29 | 1.335357 |
| C31 | H64 | 1.089571 |
| C31 | C33 | 1.564439 |
| C31 | C35 | 1.523053 |
| C32 | C34 | 1.525038 |
| C32 | C33 | 1.570857 |
| C32 | H59 | 1.089804 |
| C33 | H61 | 1.095561 |
| C33 | H60 | 1.093828 |
| C34 | H62 | 1.083363 |
| C34 | C35 | 1.335462 |
| C35 | H63 | 1.084203 |
| C36 | H44 | 1.092630 |
| C36 | H43 | 1.096393 |
| C36 | H45 | 1.098929 |
| C37 | H56 | 1.095972 |
| C37 | H57 | 1.092813 |
| C37 | H55 | 1.098325 |
| C38 | H47 | 1.095715 |
| C38 | H46 | 1.099152 |
| C38 | H48 | 1.090304 |
| C39 | H49 | 1.098337 |
| C39 | H50 | 1.094624 |
| C39 | H51 | 1.092887 |
| C40 | H54 | 1.093372 |
| C40 | H52 | 1.099480 |
| C40 | H53 | 1.091798 |
Solvation input
| CPCM Dielectric | -0.01303242496630Eh |
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 | -2252.91998034051403 | Eh |
| Nuclear Repulsion | 5794.78715528333942 | Eh |
| Electronic Energy | -8047.68692343246403 | Eh |
| One Electron Energy | -14683.97512151221417 | Eh |
| Two Electron Energy | 6636.28819807975015 | Eh |
| Potential Energy | -4426.27483464680881 | Eh |
| Kinetic Energy | 2173.35485430629478 | Eh |
| Virial Ratio | 2.03660935805148 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.622140920 | 12.663702130 | 2.041561209 |
| y | -71.963746511 | 71.560396200 | -0.403350311 |
| z | -39.729281692 | 42.103299750 | 2.374018058 |
| μ [Debye] | 8.024446780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.91998034 | Eh |
| Dispersion correction | -0.04530946 | Eh |
| Final Single Point Energy | -2252.9652898 | Eh |
| CPCM Dielectric | -0.01303242 | Eh |
| Nuclear Repulsion | 5794.78715528 | Eh |
Report data
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