GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-syn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485589 |
| 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 | H58 | 1.096020 |
| C1 | Rh10 | 2.147858 |
| C1 | C32 | 1.551206 |
| C1 | C4 | 1.546710 |
| C2 | C3 | 1.406831 |
| C2 | C11 | 1.378550 |
| C2 | Rh10 | 2.032332 |
| C3 | C12 | 1.384278 |
| C3 | B19 | 1.609706 |
| C4 | H42 | 1.098470 |
| C4 | C31 | 1.570525 |
| C4 | B19 | 1.629187 |
| C5 | C6 | 1.476519 |
| C5 | C36 | 1.486405 |
| C5 | Rh10 | 2.350869 |
| C5 | C7 | 1.399147 |
| C6 | C8 | 1.403347 |
| C6 | C37 | 1.489883 |
| C6 | Rh10 | 2.285183 |
| C7 | C38 | 1.493574 |
| C7 | C9 | 1.456408 |
| C7 | Rh10 | 2.347503 |
| C8 | C40 | 1.490199 |
| C8 | C9 | 1.466264 |
| C8 | Rh10 | 2.252520 |
| C9 | C39 | 1.490674 |
| C9 | Rh10 | 2.169689 |
| Rh10 | F41 | 2.154560 |
| Rh10 | H59 | 1.531058 |
| C11 | F15 | 1.358356 |
| C11 | C14 | 1.391456 |
| C12 | C13 | 1.392906 |
| C12 | F18 | 1.350296 |
| C13 | F17 | 1.339220 |
| C13 | C14 | 1.386690 |
| C14 | F16 | 1.340467 |
| B19 | C20 | 1.616126 |
| B19 | F41 | 1.568249 |
| C20 | C21 | 1.390488 |
| C20 | C22 | 1.394732 |
| C21 | F27 | 1.349741 |
| C21 | C23 | 1.390781 |
| C22 | F26 | 1.348815 |
| C22 | C24 | 1.386902 |
| C23 | C25 | 1.386873 |
| C23 | F28 | 1.339576 |
| C24 | F30 | 1.339771 |
| C24 | C25 | 1.388897 |
| C25 | F29 | 1.336126 |
| C31 | C33 | 1.543562 |
| C31 | H65 | 1.091154 |
| C31 | C35 | 1.522006 |
| C32 | C34 | 1.526767 |
| C32 | C33 | 1.540610 |
| C32 | H60 | 1.093925 |
| C33 | H61 | 1.093931 |
| C33 | H62 | 1.091618 |
| C34 | C35 | 1.337994 |
| C34 | H63 | 1.084834 |
| C35 | H64 | 1.084984 |
| C36 | H43 | 1.097174 |
| C36 | H45 | 1.091546 |
| C36 | H44 | 1.095931 |
| C37 | H56 | 1.092160 |
| C37 | H55 | 1.097394 |
| C37 | H57 | 1.094406 |
| C38 | H46 | 1.096610 |
| C38 | H48 | 1.089959 |
| C38 | H47 | 1.094159 |
| C39 | H49 | 1.098047 |
| C39 | H51 | 1.092184 |
| C39 | H50 | 1.090244 |
| C40 | H53 | 1.093532 |
| C40 | H52 | 1.097182 |
| C40 | H54 | 1.092398 |
Solvation input
| CPCM Dielectric | -0.01776363804526Eh |
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 | -2253.01094468780275 | Eh |
| Nuclear Repulsion | 5768.91889209339752 | Eh |
| Electronic Energy | -8021.90394537686188 | Eh |
| One Electron Energy | -14634.54639448501621 | Eh |
| Two Electron Energy | 6612.64244910815432 | Eh |
| Potential Energy | -4426.44423771517813 | Eh |
| Kinetic Energy | 2173.43329302737538 | Eh |
| Virial Ratio | 2.03661379988782 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.552659993 | 38.978255062 | 5.425595068 |
| y | -41.453435072 | 44.075390317 | 2.621955245 |
| z | 2.864018840 | -1.525960915 | 1.338057925 |
| μ [Debye] | 15.689736929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.01094469 | Eh |
| Dispersion correction | -0.04365386 | Eh |
| Final Single Point Energy | -2253.05459855 | Eh |
| CPCM Dielectric | -0.01776364 | Eh |
| Nuclear Repulsion | 5768.91889209 | Eh |
Report data
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