GENERAL INFO
| Title: | CpSRhH_i1_bHTS_11ts_r |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485690 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.01618063704427 | Eh |
| Nuclear Repulsion | 5731.24681630035411 | Eh |
| Electronic Energy | -7983.26299693739838 | Eh |
| One Electron Energy | -14557.29412000605043 | Eh |
| Two Electron Energy | 6574.03112306865205 | Eh |
| Potential Energy | -4425.55437599649122 | Eh |
| Kinetic Energy | 2173.53819535944649 | Eh |
| Virial Ratio | 2.03610609900721 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.544267474 | 46.663101506 | 3.118834032 |
| y | 14.784598225 | -14.481717845 | 0.302880380 |
| z | -50.624235431 | 54.597595062 | 3.973359630 |
| μ [Debye] | 12.862213431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.01618064 | Eh |
| Dispersion correction | -0.04038019 | Eh |
| Final Single Point Energy | -2252.02600264 | Eh |
| Nuclear Repulsion | 5731.2468163 | Eh |
| Zero point vibrational energy | 0.44103674 | Eh |
| Total enthalpy | -2251.54599524 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06220933 | Eh |
| Rotational entropy | 0.01794404 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10172735 | Eh |
| Final Gibbs free energy | -2251.64772259 | Eh |
Report data
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