GENERAL INFO
| Title: | CpSRhH_BF_MIts_i1_sC34H60_13ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485648 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H22BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.407914 |
| C1 | C2 | 1.460749 |
| C1 | C32 | 1.524081 |
| C1 | Rh10 | 2.283961 |
| C2 | C11 | 1.384546 |
| C2 | C3 | 1.413566 |
| C3 | C12 | 1.375509 |
| C3 | B19 | 1.649311 |
| C4 | C31 | 1.545882 |
| C4 | B19 | 1.644196 |
| C4 | Rh10 | 2.270706 |
| C5 | Rh10 | 2.279853 |
| C5 | C6 | 1.449996 |
| C5 | C36 | 1.491965 |
| C5 | C7 | 1.416215 |
| C6 | Rh10 | 2.227538 |
| C6 | C37 | 1.490976 |
| C6 | C8 | 1.432739 |
| C7 | C9 | 1.464272 |
| C7 | C38 | 1.486147 |
| C7 | Rh10 | 2.241617 |
| C8 | C9 | 1.433521 |
| C8 | C40 | 1.492105 |
| C8 | Rh10 | 2.227367 |
| C9 | C39 | 1.489584 |
| C9 | Rh10 | 2.183891 |
| Rh10 | C35 | 2.288188 |
| Rh10 | H61 | 1.882381 |
| Rh10 | C34 | 2.082159 |
| C11 | F15 | 1.351612 |
| C11 | C14 | 1.390068 |
| C12 | C13 | 1.395461 |
| C12 | F18 | 1.345498 |
| C13 | F17 | 1.338157 |
| C13 | C14 | 1.392487 |
| C14 | F16 | 1.339410 |
| B19 | F63 | 1.419297 |
| B19 | C20 | 1.640451 |
| C20 | C22 | 1.394256 |
| C20 | C21 | 1.390713 |
| C21 | C23 | 1.391243 |
| C21 | F27 | 1.348565 |
| C22 | C24 | 1.387561 |
| C22 | F26 | 1.350173 |
| C23 | C25 | 1.387291 |
| C23 | F28 | 1.340006 |
| C24 | C25 | 1.388809 |
| C24 | F30 | 1.340986 |
| C25 | F29 | 1.337015 |
| C31 | C35 | 1.541403 |
| C31 | H59 | 1.090265 |
| C31 | C33 | 1.546155 |
| C32 | H56 | 1.089278 |
| C32 | C34 | 1.534417 |
| C32 | C33 | 1.547437 |
| C33 | H58 | 1.095911 |
| C33 | H57 | 1.097999 |
| C34 | C35 | 1.508637 |
| C34 | H60 | 1.087647 |
| C35 | H61 | 1.174624 |
| C35 | H62 | 1.096102 |
| C36 | H43 | 1.091961 |
| C36 | H41 | 1.098214 |
| C36 | H42 | 1.093011 |
| C37 | H54 | 1.093228 |
| C37 | H53 | 1.097735 |
| C37 | H55 | 1.092948 |
| C38 | H45 | 1.092060 |
| C38 | H44 | 1.098749 |
| C38 | H46 | 1.091161 |
| C39 | H47 | 1.098424 |
| C39 | H49 | 1.092389 |
| C39 | H48 | 1.091386 |
| C40 | H52 | 1.093659 |
| C40 | H50 | 1.097668 |
| C40 | H51 | 1.092697 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.01359219661845 | Eh |
| Nuclear Repulsion | 5735.49661012708020 | Eh |
| Electronic Energy | -7987.51020232369865 | Eh |
| One Electron Energy | -14566.26188698334772 | Eh |
| Two Electron Energy | 6578.75168465964907 | Eh |
| Potential Energy | -4425.66859133844355 | Eh |
| Kinetic Energy | 2173.65499914182510 | Eh |
| Virial Ratio | 2.03604923186326 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.379538695 | 31.324665251 | 1.945126556 |
| y | 8.821161902 | -8.686461934 | 0.134699968 |
| z | -65.909304690 | 70.777763273 | 4.868458583 |
| μ [Debye] | 13.330161572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.0135922 | Eh |
| Dispersion correction | -0.0402545 | Eh |
| Final Single Point Energy | -2252.0229438 | Eh |
| Nuclear Repulsion | 5735.49661013 | Eh |
| Zero point vibrational energy | 0.443458 | Eh |
| Total enthalpy | -2251.54004785 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06316366 | Eh |
| Rotational entropy | 0.01793942 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10267706 | Eh |
| Final Gibbs free energy | -2251.64272492 | Eh |
Report data
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