GENERAL INFO
| Title: | CpSRhArF_BF_exo-rot_optbeta_sC0H58_18ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485587 |
| 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 | 1.093668 |
| C1 | Rh10 | 2.216819 |
| C1 | C32 | 1.560138 |
| C1 | C4 | 1.543792 |
| C2 | C3 | 1.407672 |
| C2 | C11 | 1.379032 |
| C2 | Rh10 | 2.034418 |
| C3 | C12 | 1.384058 |
| C3 | B19 | 1.609300 |
| C4 | H42 | 1.098143 |
| C4 | C31 | 1.571447 |
| C4 | B19 | 1.632281 |
| C5 | C6 | 1.472169 |
| C5 | C36 | 1.487633 |
| C5 | Rh10 | 2.296171 |
| C5 | C7 | 1.406436 |
| C6 | C8 | 1.404159 |
| C6 | C37 | 1.490371 |
| C6 | Rh10 | 2.275319 |
| C7 | C38 | 1.493220 |
| C7 | C9 | 1.452788 |
| C7 | Rh10 | 2.302075 |
| C8 | C40 | 1.490471 |
| C8 | C9 | 1.467468 |
| C8 | Rh10 | 2.249516 |
| C9 | C39 | 1.490919 |
| C9 | Rh10 | 2.159597 |
| Rh10 | F41 | 2.160192 |
| Rh10 | H59 | 1.540237 |
| C11 | F15 | 1.358107 |
| C11 | C14 | 1.391606 |
| C12 | C13 | 1.392466 |
| C12 | F18 | 1.350946 |
| C13 | F17 | 1.339372 |
| C13 | C14 | 1.386693 |
| C14 | F16 | 1.340902 |
| B19 | C20 | 1.617777 |
| B19 | F41 | 1.553269 |
| C20 | C21 | 1.390427 |
| C20 | C22 | 1.395084 |
| C21 | F27 | 1.350552 |
| C21 | C23 | 1.390903 |
| C22 | F26 | 1.348291 |
| C22 | C24 | 1.386836 |
| C23 | C25 | 1.386645 |
| C23 | F28 | 1.339752 |
| C24 | F30 | 1.339687 |
| C24 | C25 | 1.388946 |
| C25 | F29 | 1.336142 |
| C31 | C33 | 1.543216 |
| C31 | H65 | 1.090872 |
| C31 | C35 | 1.521104 |
| C32 | C34 | 1.525321 |
| C32 | C33 | 1.540038 |
| C32 | H60 | 1.094426 |
| C33 | H61 | 1.093716 |
| C33 | H62 | 1.092420 |
| C34 | C35 | 1.337853 |
| C34 | H63 | 1.084627 |
| C35 | H64 | 1.084943 |
| C36 | H43 | 1.097654 |
| C36 | H45 | 1.091620 |
| C36 | H44 | 1.095080 |
| C37 | H56 | 1.092057 |
| C37 | H55 | 1.097302 |
| C37 | H57 | 1.094512 |
| C38 | H46 | 1.096603 |
| C38 | H48 | 1.089593 |
| C38 | H47 | 1.094006 |
| C39 | H49 | 1.098149 |
| C39 | H51 | 1.092513 |
| C39 | H50 | 1.089858 |
| C40 | H53 | 1.093855 |
| C40 | H52 | 1.097123 |
| C40 | H54 | 1.092361 |
Solvation input
| CPCM Dielectric | -0.01775501312063Eh |
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 | -2253.01176255372229 | Eh |
| Nuclear Repulsion | 5764.44324868921467 | Eh |
| Electronic Energy | -8017.42906747899269 | Eh |
| One Electron Energy | -14625.68572467698323 | Eh |
| Two Electron Energy | 6608.25665719799053 | Eh |
| Potential Energy | -4426.46753757299484 | Eh |
| Kinetic Energy | 2173.45577501927210 | Eh |
| Virial Ratio | 2.03660345356406 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.545473922 | 42.871250862 | 5.325776941 |
| y | -39.698390202 | 42.209846230 | 2.511456029 |
| z | 5.860684729 | -4.298593893 | 1.562090835 |
| μ [Debye] | 15.484419619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.01176255 | Eh |
| Dispersion correction | -0.04354469 | Eh |
| Final Single Point Energy | -2253.05530725 | Eh |
| CPCM Dielectric | -0.01775501 | Eh |
| Nuclear Repulsion | 5764.44324869 | Eh |
Report data
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