GENERAL INFO
| Title: | CpSRhH_BF_MIts_i1_sC34H60_13ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485644 |
| 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 | 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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2252.00890946388063 | Eh |
| Nuclear Repulsion | 5737.70552586822487 | Eh |
| Electronic Energy | -7989.71443533210550 | Eh |
| One Electron Energy | -14570.46675701046115 | Eh |
| Two Electron Energy | 6580.75232167835566 | Eh |
| Potential Energy | -4425.57613633422261 | Eh |
| Kinetic Energy | 2173.56722687034198 | Eh |
| Virial Ratio | 2.03608891486024 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.991585617 | 31.801888920 | 1.810303302 |
| y | 12.433809839 | -12.256207635 | 0.177602205 |
| z | -63.631060818 | 68.475213982 | 4.844153164 |
| μ [Debye] | 13.152315211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2252.00890946 | Eh |
| Dispersion correction | -0.04034559 | Eh |
| Final Single Point Energy | -2252.0174041 | Eh |
| Nuclear Repulsion | 5737.70552587 | Eh |
| Zero point vibrational energy | 0.44093701 | Eh |
| Total enthalpy | -2251.53741835 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06237604 | Eh |
| Rotational entropy | 0.01794029 | Eh |
| Translational entropy | 0.02157398 | Eh |
| Final entropy | 0.10189031 | Eh |
| Final Gibbs free energy | -2251.63930866 | Eh |
Report data
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