GENERAL INFO
| Title: | CpSRhHRArF_BF_exo-b-syn_s_45ts_r |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485600 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nelson, David |
| Formula: | C29H24BF10Rh |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Rh10 | 2.067441 |
| C1 | H58 | 1.093578 |
| C1 | C32 | 1.579119 |
| C1 | C4 | 1.539272 |
| C2 | C3 | 1.411562 |
| C2 | C11 | 1.392997 |
| C2 | Rh10 | 2.059559 |
| C3 | C12 | 1.381854 |
| C3 | B19 | 1.642891 |
| C4 | B19 | 1.631590 |
| C4 | H42 | 1.098171 |
| C4 | C31 | 1.573573 |
| C5 | C36 | 1.490089 |
| C5 | C7 | 1.389345 |
| C5 | Rh10 | 2.357909 |
| C5 | C6 | 1.471836 |
| C6 | Rh10 | 2.135204 |
| C6 | C37 | 1.488354 |
| C6 | C8 | 1.453671 |
| C7 | C38 | 1.489186 |
| C7 | C9 | 1.481608 |
| C8 | Rh10 | 2.259461 |
| C8 | C40 | 1.488452 |
| C8 | C9 | 1.404513 |
| C9 | C39 | 1.490691 |
| C9 | Rh10 | 2.298714 |
| Rh10 | H59 | 1.579587 |
| C11 | C14 | 1.388320 |
| C11 | F15 | 1.356841 |
| C12 | C13 | 1.394269 |
| C12 | F18 | 1.347817 |
| C13 | F17 | 1.334794 |
| C13 | C14 | 1.385927 |
| C14 | F16 | 1.339860 |
| B19 | C20 | 1.633224 |
| B19 | F41 | 1.485588 |
| C20 | C22 | 1.395131 |
| C20 | C21 | 1.389600 |
| C21 | C23 | 1.391964 |
| C21 | F27 | 1.352978 |
| C22 | F26 | 1.348813 |
| C22 | C24 | 1.386416 |
| C23 | F28 | 1.341319 |
| C23 | C25 | 1.385431 |
| C24 | F30 | 1.340589 |
| C24 | C25 | 1.388843 |
| C25 | F29 | 1.337551 |
| C31 | H65 | 1.090459 |
| C31 | C33 | 1.543768 |
| C31 | C35 | 1.520957 |
| C32 | C33 | 1.537130 |
| C32 | C34 | 1.526713 |
| C32 | H60 | 1.096569 |
| C33 | H62 | 1.090375 |
| C33 | H61 | 1.094277 |
| C34 | H63 | 1.084445 |
| C34 | C35 | 1.339672 |
| C35 | H64 | 1.084834 |
| C36 | H43 | 1.097379 |
| C36 | H45 | 1.090275 |
| C36 | H44 | 1.094202 |
| C37 | H55 | 1.098815 |
| C37 | H56 | 1.091835 |
| C37 | H57 | 1.092242 |
| C38 | H46 | 1.097295 |
| C38 | H47 | 1.090581 |
| C38 | H48 | 1.095760 |
| C39 | H51 | 1.092742 |
| C39 | H49 | 1.098125 |
| C39 | H50 | 1.094080 |
| C40 | H53 | 1.093140 |
| C40 | H52 | 1.097434 |
| C40 | H54 | 1.093400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.13569279051990 | Eh |
| Nuclear Repulsion | 5712.29121791094258 | Eh |
| Electronic Energy | -7965.42691070146248 | Eh |
| One Electron Energy | -14521.74662807507048 | Eh |
| Two Electron Energy | 6556.31971737360800 | Eh |
| Potential Energy | -4427.84048077167063 | Eh |
| Kinetic Energy | 2174.70478798115118 | Eh |
| Virial Ratio | 2.03606508122060 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.640815385 | 40.851632087 | 4.210816701 |
| y | -51.291774908 | 55.069305661 | 3.777530753 |
| z | 5.199953565 | -3.752428226 | 1.447525339 |
| μ [Debye] | 14.842020924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.13569279 | Eh |
| Dispersion correction | -0.04063481 | Eh |
| Final Single Point Energy | -2253.14174099 | Eh |
| Nuclear Repulsion | 5712.29121791 | Eh |
| Zero point vibrational energy | 0.4608625 | Eh |
| Total enthalpy | -2252.64064447 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06441648 | Eh |
| Rotational entropy | 0.01799133 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10398602 | Eh |
| Final Gibbs free energy | -2252.74461154 | Eh |
Report data
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