GENERAL INFO
| Title: | CpSRhH_BF_MIts_i2_sRh9H61_75ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485647 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Single point |
| Method: | DFT ( r2scan0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.541081 |
| C1 | C2 | 1.459291 |
| C1 | C4 | 1.414926 |
| C1 | Rh10 | 2.240434 |
| C2 | C11 | 1.384213 |
| C2 | C3 | 1.411312 |
| C3 | C12 | 1.376512 |
| C3 | B19 | 1.641689 |
| C4 | C31 | 1.533764 |
| C4 | B19 | 1.657523 |
| C4 | Rh10 | 2.272403 |
| C5 | C6 | 1.436287 |
| C5 | C36 | 1.491700 |
| C5 | C7 | 1.427697 |
| C5 | Rh10 | 2.268367 |
| C6 | C37 | 1.492878 |
| C6 | Rh10 | 2.218577 |
| C6 | C8 | 1.448109 |
| C7 | C38 | 1.490664 |
| C7 | Rh10 | 2.265511 |
| C7 | C9 | 1.454773 |
| C8 | C9 | 1.425029 |
| C8 | C40 | 1.493191 |
| C8 | Rh10 | 2.241644 |
| C9 | C39 | 1.487249 |
| C9 | Rh10 | 2.249277 |
| Rh10 | H62 | 1.606439 |
| Rh10 | C35 | 2.140335 |
| Rh10 | C34 | 2.205418 |
| C11 | C14 | 1.388955 |
| C11 | F15 | 1.350882 |
| C12 | C13 | 1.395127 |
| C12 | F18 | 1.346058 |
| C13 | F17 | 1.338653 |
| C13 | C14 | 1.392996 |
| C14 | F16 | 1.339597 |
| B19 | C20 | 1.646298 |
| B19 | F63 | 1.412721 |
| C20 | C21 | 1.391017 |
| C20 | C22 | 1.394088 |
| C21 | F27 | 1.348509 |
| C21 | C23 | 1.391039 |
| C22 | C24 | 1.387997 |
| C22 | F26 | 1.349699 |
| C23 | F28 | 1.339729 |
| C23 | C25 | 1.387371 |
| C24 | F30 | 1.340413 |
| C24 | C25 | 1.388825 |
| C25 | F29 | 1.336613 |
| C31 | C33 | 1.550436 |
| C31 | C35 | 1.533028 |
| C31 | H59 | 1.088930 |
| C32 | H56 | 1.089915 |
| C32 | C33 | 1.547745 |
| C32 | C34 | 1.543134 |
| C33 | H58 | 1.096012 |
| C33 | H57 | 1.097749 |
| C34 | H60 | 1.087591 |
| C34 | C35 | 1.437781 |
| C35 | H61 | 1.084977 |
| C36 | H42 | 1.093710 |
| C36 | H41 | 1.097646 |
| C36 | H43 | 1.092528 |
| C37 | H53 | 1.097607 |
| C37 | H55 | 1.093379 |
| C37 | H54 | 1.092566 |
| C38 | H45 | 1.093003 |
| C38 | H44 | 1.098486 |
| C38 | H46 | 1.089883 |
| C39 | H48 | 1.090717 |
| C39 | H47 | 1.098639 |
| C39 | H49 | 1.092983 |
| C40 | H52 | 1.092430 |
| C40 | H50 | 1.097776 |
| C40 | H51 | 1.093223 |
Solvation input
| CPCM Dielectric | -0.01899579128112Eh |
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 | -2251.85887812786677 | Eh |
| Nuclear Repulsion | 5742.08629797227513 | Eh |
| Electronic Energy | -7993.91902724914144 | Eh |
| One Electron Energy | -14579.19894417317664 | Eh |
| Two Electron Energy | 6585.27991692403521 | Eh |
| Potential Energy | -4424.20359538410048 | Eh |
| Kinetic Energy | 2172.34471725623416 | Eh |
| Virial Ratio | 2.03660292044812 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.432135161 | 31.939161773 | 2.507026611 |
| y | 22.386456572 | -24.889331321 | -2.502874748 |
| z | -63.897525532 | 68.994027382 | 5.096501850 |
| μ [Debye] | 15.776335446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.85887813 | Eh |
| Dispersion correction | -0.04357042 | Eh |
| Final Single Point Energy | -2251.90244855 | Eh |
| CPCM Dielectric | -0.01899579 | Eh |
| Nuclear Repulsion | 5742.08629797 | Eh |
Report data
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