GENERAL INFO
| Title: | CpSRhH_BF_MIts_i1_sC34H60_13ts_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485645 |
| 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 | C4 | 1.411629 |
| C1 | C2 | 1.459506 |
| C1 | C32 | 1.526480 |
| C1 | Rh10 | 2.267052 |
| C2 | C11 | 1.385039 |
| C2 | C3 | 1.414196 |
| C3 | B19 | 1.650022 |
| C3 | C12 | 1.375658 |
| C4 | B19 | 1.644325 |
| C4 | C31 | 1.547954 |
| C4 | Rh10 | 2.247723 |
| C5 | C36 | 1.492277 |
| C5 | Rh10 | 2.247617 |
| C5 | C6 | 1.448398 |
| C5 | C7 | 1.424810 |
| C6 | Rh10 | 2.218924 |
| C6 | C37 | 1.492532 |
| C6 | C8 | 1.436830 |
| C7 | C9 | 1.451528 |
| C7 | C38 | 1.487422 |
| C7 | Rh10 | 2.257185 |
| C8 | C9 | 1.428371 |
| C8 | C40 | 1.492040 |
| C8 | Rh10 | 2.261543 |
| C9 | C39 | 1.491078 |
| C9 | Rh10 | 2.265350 |
| Rh10 | H61 | 1.605447 |
| Rh10 | C34 | 2.140332 |
| Rh10 | C35 | 2.200155 |
| C11 | F15 | 1.351689 |
| C11 | C14 | 1.389768 |
| C12 | C13 | 1.395549 |
| C12 | F18 | 1.345059 |
| C13 | F17 | 1.337885 |
| C13 | C14 | 1.392585 |
| C14 | F16 | 1.339248 |
| B19 | F63 | 1.419416 |
| B19 | C20 | 1.639442 |
| C20 | C22 | 1.394107 |
| C20 | C21 | 1.390532 |
| C21 | C23 | 1.391342 |
| C21 | F27 | 1.348638 |
| C22 | C24 | 1.387533 |
| C22 | F26 | 1.350460 |
| C23 | C25 | 1.387226 |
| C23 | F28 | 1.339997 |
| C24 | C25 | 1.388843 |
| C24 | F30 | 1.340940 |
| C25 | F29 | 1.337022 |
| C31 | C35 | 1.540680 |
| C31 | H59 | 1.089622 |
| C31 | C33 | 1.547958 |
| C32 | H56 | 1.089101 |
| C32 | C34 | 1.535920 |
| C32 | C33 | 1.549897 |
| C33 | H58 | 1.096147 |
| C33 | H57 | 1.097642 |
| C34 | H60 | 1.084812 |
| C34 | C35 | 1.440836 |
| C35 | H62 | 1.088249 |
| C36 | H43 | 1.092307 |
| C36 | H41 | 1.097957 |
| C36 | H42 | 1.092519 |
| C37 | H54 | 1.093586 |
| C37 | H53 | 1.097563 |
| C37 | H55 | 1.092402 |
| C38 | H44 | 1.098465 |
| C38 | H45 | 1.092457 |
| C38 | H46 | 1.091391 |
| C39 | H47 | 1.098152 |
| C39 | H49 | 1.092436 |
| C39 | H48 | 1.091777 |
| C40 | H52 | 1.093704 |
| C40 | H50 | 1.097672 |
| C40 | H51 | 1.092658 |
Solvation input
| CPCM Dielectric | -0.01958577776862Eh |
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 | -2251.86056314221514 | Eh |
| Nuclear Repulsion | 5737.59998383517814 | Eh |
| Electronic Energy | -7989.43362907095980 | Eh |
| One Electron Energy | -14570.31171888468816 | Eh |
| Two Electron Energy | 6580.87808981372837 | Eh |
| Potential Energy | -4424.21017756546826 | Eh |
| Kinetic Energy | 2172.34961442325266 | Eh |
| Virial Ratio | 2.03660135927986 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.991585617 | 31.979953930 | 1.988368312 |
| y | 12.433809839 | -12.437386065 | -0.003576226 |
| z | -63.631060818 | 69.525216051 | 5.894155233 |
| μ [Debye] | 15.811268147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.86056314 | Eh |
| Dispersion correction | -0.04354771 | Eh |
| Final Single Point Energy | -2251.90411085 | Eh |
| CPCM Dielectric | -0.01958578 | Eh |
| Nuclear Repulsion | 5737.59998384 | Eh |
Report data
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