GENERAL INFO
| Title: | CpSRhH2R_sH57H64_17ts_ircf_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485681 |
| 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 | C2 | 1.444182 |
| C1 | C32 | 1.539221 |
| C1 | C4 | 1.522512 |
| C1 | Rh10 | 2.206805 |
| C2 | C11 | 1.429173 |
| C2 | C3 | 1.430673 |
| C2 | Rh10 | 2.228680 |
| C3 | B19 | 1.640851 |
| C3 | C12 | 1.359677 |
| C4 | B19 | 1.677229 |
| C4 | C31 | 1.566868 |
| C4 | H42 | 1.094625 |
| C5 | C6 | 1.420170 |
| C5 | C36 | 1.486918 |
| C5 | C7 | 1.438388 |
| C5 | Rh10 | 2.304184 |
| C6 | C37 | 1.492016 |
| C6 | Rh10 | 2.210897 |
| C6 | C8 | 1.472437 |
| C7 | C9 | 1.455398 |
| C7 | C38 | 1.486805 |
| C7 | Rh10 | 2.255567 |
| C8 | Rh10 | 2.222841 |
| C8 | C40 | 1.492641 |
| C8 | C9 | 1.411141 |
| C9 | C39 | 1.489872 |
| C9 | Rh10 | 2.275567 |
| Rh10 | H58 | 1.698251 |
| Rh10 | H65 | 1.699524 |
| Rh10 | C11 | 2.350713 |
| C11 | F15 | 1.365154 |
| C11 | C14 | 1.417145 |
| C12 | F18 | 1.342956 |
| C12 | C13 | 1.417166 |
| C13 | F17 | 1.337315 |
| C13 | C14 | 1.372263 |
| C14 | F16 | 1.339313 |
| B19 | C20 | 1.635004 |
| B19 | F41 | 1.433149 |
| C20 | C21 | 1.389538 |
| C20 | C22 | 1.393833 |
| C21 | C23 | 1.390596 |
| C21 | F27 | 1.353443 |
| C22 | C24 | 1.388163 |
| C22 | F26 | 1.348166 |
| C23 | F28 | 1.340601 |
| C23 | C25 | 1.387007 |
| C24 | F30 | 1.340456 |
| C24 | C25 | 1.388765 |
| C25 | F29 | 1.337372 |
| C31 | H64 | 1.090916 |
| C31 | C35 | 1.521558 |
| C31 | C33 | 1.544362 |
| C32 | C34 | 1.522365 |
| C32 | H59 | 1.091264 |
| C32 | C33 | 1.555292 |
| C33 | H60 | 1.094205 |
| C33 | H61 | 1.095478 |
| C34 | H62 | 1.085157 |
| C34 | C35 | 1.337410 |
| C35 | H63 | 1.085277 |
| C36 | H44 | 1.093713 |
| C36 | H43 | 1.098482 |
| C36 | H45 | 1.093275 |
| C37 | H57 | 1.092720 |
| C37 | H56 | 1.092573 |
| C37 | H55 | 1.097997 |
| C38 | H46 | 1.099203 |
| C38 | H48 | 1.092427 |
| C38 | H47 | 1.092450 |
| C39 | H51 | 1.092138 |
| C39 | H49 | 1.097617 |
| C39 | H50 | 1.094570 |
| C40 | H53 | 1.092265 |
| C40 | H52 | 1.097580 |
| C40 | H54 | 1.092579 |
Solvation input
| CPCM Dielectric | -0.02100705179010Eh |
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 | -2253.03131622558567 | Eh |
| Nuclear Repulsion | 5816.56997767024859 | Eh |
| Electronic Energy | -8069.57365429978472 | Eh |
| One Electron Energy | -14728.90681288398628 | Eh |
| Two Electron Energy | 6659.33315858420156 | Eh |
| Potential Energy | -4426.61116400103856 | Eh |
| Kinetic Energy | 2173.57984777545244 | Eh |
| Virial Ratio | 2.03655327800883 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.375838198 | 49.428351409 | 5.052513212 |
| y | -61.128191964 | 63.220505233 | 2.092313270 |
| z | -48.069208356 | 51.528194727 | 3.458986371 |
| μ [Debye] | 16.447269826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.03131623 | Eh |
| Dispersion correction | -0.04514271 | Eh |
| Final Single Point Energy | -2253.07645893 | Eh |
| CPCM Dielectric | -0.02100705 | Eh |
| Nuclear Repulsion | 5816.56997767 | Eh |
Report data
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