GENERAL INFO
| Title: | CpSRhH_i1_bHTS_11ts_r_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485691 |
| 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 | C2 | 1.458910 |
| C1 | C32 | 1.528571 |
| C1 | C4 | 1.425680 |
| C1 | Rh10 | 2.226130 |
| C2 | C11 | 1.385554 |
| C2 | C3 | 1.413341 |
| C3 | C12 | 1.376079 |
| C3 | B19 | 1.645610 |
| C4 | C31 | 1.543529 |
| C4 | B19 | 1.655204 |
| C4 | Rh10 | 2.226637 |
| C5 | Rh10 | 2.234146 |
| C5 | C36 | 1.492326 |
| C5 | C6 | 1.434945 |
| C5 | C7 | 1.442248 |
| C6 | Rh10 | 2.234202 |
| C6 | C37 | 1.492653 |
| C6 | C8 | 1.444362 |
| C7 | C38 | 1.489231 |
| C7 | C9 | 1.438079 |
| C7 | Rh10 | 2.247763 |
| C8 | C40 | 1.491887 |
| C8 | C9 | 1.431107 |
| C8 | Rh10 | 2.258081 |
| C9 | C39 | 1.491430 |
| C9 | Rh10 | 2.295065 |
| Rh10 | C34 | 2.194096 |
| Rh10 | C35 | 2.186931 |
| Rh10 | H63 | 1.565358 |
| C11 | C14 | 1.389549 |
| C11 | F15 | 1.351944 |
| C12 | F18 | 1.344659 |
| C12 | C13 | 1.395315 |
| C13 | C14 | 1.392690 |
| C13 | F17 | 1.337726 |
| C14 | F16 | 1.339179 |
| B19 | C20 | 1.636050 |
| B19 | F41 | 1.421071 |
| C20 | C22 | 1.393972 |
| C20 | C21 | 1.390430 |
| C21 | C23 | 1.391270 |
| C21 | F27 | 1.348247 |
| C22 | F26 | 1.350391 |
| C22 | C24 | 1.387493 |
| C23 | C25 | 1.387323 |
| C23 | F28 | 1.339752 |
| C24 | C25 | 1.388952 |
| C24 | F30 | 1.340535 |
| C25 | F29 | 1.336726 |
| C31 | H62 | 1.089352 |
| C31 | C33 | 1.548680 |
| C31 | C35 | 1.545394 |
| C32 | C34 | 1.535943 |
| C32 | H57 | 1.089053 |
| C32 | C33 | 1.549666 |
| C33 | H59 | 1.096519 |
| C33 | H58 | 1.097158 |
| C34 | H60 | 1.083955 |
| C34 | C35 | 1.405528 |
| C35 | H61 | 1.083833 |
| C36 | H42 | 1.097571 |
| C36 | H43 | 1.092087 |
| C36 | H44 | 1.092448 |
| C37 | H55 | 1.093755 |
| C37 | H54 | 1.097847 |
| C37 | H56 | 1.092354 |
| C38 | H45 | 1.098109 |
| C38 | H47 | 1.091983 |
| C38 | H46 | 1.093171 |
| C39 | H50 | 1.092531 |
| C39 | H48 | 1.097878 |
| C39 | H49 | 1.091996 |
| C40 | H51 | 1.097649 |
| C40 | H52 | 1.092602 |
| C40 | H53 | 1.093942 |
Solvation input
| CPCM Dielectric | -0.01859347175455Eh |
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 | -2251.86659452927643 | Eh |
| Nuclear Repulsion | 5731.49333255729198 | Eh |
| Electronic Energy | -7983.33401888941353 | Eh |
| One Electron Energy | -14557.75127971102484 | Eh |
| Two Electron Energy | 6574.41726082161131 | Eh |
| Potential Energy | -4424.18519953136183 | Eh |
| Kinetic Energy | 2172.31860500208541 | Eh |
| Virial Ratio | 2.03661893303497 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.544267474 | 47.102445348 | 3.558177874 |
| y | 14.784598225 | -14.554250952 | 0.230347273 |
| z | -50.624235431 | 55.555553543 | 4.931318112 |
| μ [Debye] | 15.467752044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2251.86659453 | Eh |
| Dispersion correction | -0.04354304 | Eh |
| Final Single Point Energy | -2251.91013757 | Eh |
| CPCM Dielectric | -0.01859347 | Eh |
| Nuclear Repulsion | 5731.49333256 | Eh |
Report data
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