GENERAL INFO
| Title: | CpSRhArF_BF_exo_opt_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485583 |
| 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 | 1.561151 |
| C1 | H59 | 1.098911 |
| C1 | H60 | 1.091734 |
| C1 | C32 | 1.564958 |
| C2 | C3 | 1.414402 |
| C2 | C11 | 1.381080 |
| C2 | Rh10 | 2.031458 |
| C3 | B19 | 1.622503 |
| C3 | C12 | 1.380767 |
| C4 | C31 | 1.579602 |
| C4 | H58 | 1.100082 |
| C4 | B19 | 1.610062 |
| C5 | Rh10 | 2.241097 |
| C5 | C7 | 1.461778 |
| C5 | C6 | 1.415853 |
| C5 | C36 | 1.485943 |
| C6 | Rh10 | 2.288040 |
| C6 | C37 | 1.491188 |
| C6 | C8 | 1.442437 |
| C7 | Rh10 | 2.138346 |
| C7 | C38 | 1.490909 |
| C7 | C9 | 1.439540 |
| C8 | Rh10 | 2.134655 |
| C8 | C40 | 1.486145 |
| C8 | C9 | 1.452036 |
| C9 | Rh10 | 2.134894 |
| C9 | C39 | 1.491800 |
| C11 | F15 | 1.356788 |
| C11 | C14 | 1.390486 |
| C12 | C13 | 1.394692 |
| C12 | F18 | 1.349219 |
| C13 | C14 | 1.385489 |
| C13 | F17 | 1.338202 |
| C14 | F16 | 1.341303 |
| B19 | C20 | 1.682090 |
| B19 | F41 | 1.524054 |
| C20 | C21 | 1.407062 |
| C20 | C22 | 1.407782 |
| C21 | F27 | 1.337127 |
| C21 | C23 | 1.389571 |
| C22 | F26 | 1.341800 |
| C22 | C24 | 1.384806 |
| C23 | F28 | 1.337257 |
| C23 | C25 | 1.387916 |
| C24 | C25 | 1.388679 |
| C24 | F30 | 1.341826 |
| C25 | F29 | 1.332496 |
| C31 | H57 | 1.090786 |
| C31 | C35 | 1.518196 |
| C31 | C33 | 1.543123 |
| C32 | H61 | 1.093034 |
| C32 | C33 | 1.539654 |
| C32 | C34 | 1.515233 |
| C33 | H64 | 1.095280 |
| C33 | H65 | 1.094868 |
| C34 | H62 | 1.084943 |
| C34 | C35 | 1.338620 |
| C35 | H63 | 1.085442 |
| C36 | H43 | 1.094672 |
| C36 | H42 | 1.090946 |
| C36 | H44 | 1.098046 |
| C37 | H55 | 1.092751 |
| C37 | H54 | 1.097604 |
| C37 | H56 | 1.091760 |
| C38 | H47 | 1.088495 |
| C38 | H46 | 1.093529 |
| C38 | H45 | 1.098422 |
| C39 | H49 | 1.088778 |
| C39 | H48 | 1.097242 |
| C39 | H50 | 1.093330 |
| C40 | H51 | 1.098466 |
| C40 | H52 | 1.091985 |
| C40 | H53 | 1.093129 |
Solvation input
| CPCM Dielectric | -0.01923053667928Eh |
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 | -2253.04538863314929 | Eh |
| Nuclear Repulsion | 5891.33175375356677 | Eh |
| Electronic Energy | -8144.34941551734028 | Eh |
| One Electron Energy | -14878.72774280599879 | Eh |
| Two Electron Energy | 6734.37832728865851 | Eh |
| Potential Energy | -4426.74187234247802 | Eh |
| Kinetic Energy | 2173.69648370932873 | Eh |
| Virial Ratio | 2.03650413271517 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.907421504 | 37.760415430 | 4.852993925 |
| y | -68.680519266 | 70.524318468 | 1.843799202 |
| z | -5.092911072 | 5.870902469 | 0.777991397 |
| μ [Debye] | 13.342966665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.04538863 | Eh |
| Dispersion correction | -0.04430385 | Eh |
| Final Single Point Energy | -2253.08969249 | Eh |
| CPCM Dielectric | -0.01923054 | Eh |
| Nuclear Repulsion | 5891.33175375 | Eh |
Report data
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