GENERAL INFO
| Title: | CpSRhH2R_sH57H64_17ts_ircf |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485680 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2SCAN-3c ) |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.17811266178433 | Eh |
| Nuclear Repulsion | 5818.25950015905619 | Eh |
| Electronic Energy | -8071.43761282084051 | Eh |
| One Electron Energy | -14732.46667039462773 | Eh |
| Two Electron Energy | 6661.02905757378721 | Eh |
| Potential Energy | -4427.96673166100663 | Eh |
| Kinetic Energy | 2174.78861899922276 | Eh |
| Virial Ratio | 2.03604464957088 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.375838198 | 48.667042681 | 4.291204483 |
| y | -61.128191964 | 62.873359221 | 1.745167258 |
| z | -48.069208356 | 50.788395040 | 2.719186684 |
| μ [Debye] | 13.653506602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.17811266 | Eh |
| Dispersion correction | -0.04199364 | Eh |
| Final Single Point Energy | -2253.18833379 | Eh |
| Nuclear Repulsion | 5818.25950016 | Eh |
| Zero point vibrational energy | 0.46093686 | Eh |
| Total enthalpy | -2252.68725424 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06404881 | Eh |
| Rotational entropy | 0.0179134 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10354042 | Eh |
| Final Gibbs free energy | -2252.79079466 | Eh |
Report data
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