GENERAL INFO
| Title: | CpSRh_alkene_MI_H2_i2_sC34H63_29ts |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/485660 |
| 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 | C2 | 1.452881 |
| C1 | C32 | 1.525351 |
| C1 | C4 | 1.415632 |
| C2 | C11 | 1.389206 |
| C2 | C3 | 1.415273 |
| C3 | C12 | 1.375250 |
| C3 | B19 | 1.644581 |
| C4 | C31 | 1.538360 |
| C4 | B19 | 1.656727 |
| C4 | Rh10 | 2.201261 |
| C5 | C6 | 1.448731 |
| C5 | C36 | 1.493102 |
| C5 | Rh10 | 2.220302 |
| C5 | C7 | 1.440288 |
| C6 | C8 | 1.415799 |
| C6 | C37 | 1.493104 |
| C6 | Rh10 | 2.302637 |
| C7 | Rh10 | 2.262762 |
| C7 | C38 | 1.492573 |
| C7 | C9 | 1.422133 |
| C8 | C40 | 1.491159 |
| C8 | C9 | 1.458464 |
| C8 | Rh10 | 2.344730 |
| C9 | C39 | 1.489258 |
| C9 | Rh10 | 2.289207 |
| Rh10 | H64 | 1.554626 |
| Rh10 | H65 | 1.546123 |
| Rh10 | C35 | 2.187910 |
| C11 | C14 | 1.388078 |
| C11 | F15 | 1.351000 |
| C12 | F18 | 1.343989 |
| C12 | C13 | 1.395360 |
| C13 | F17 | 1.336084 |
| C13 | C14 | 1.393817 |
| C14 | F16 | 1.338289 |
| B19 | C20 | 1.637203 |
| B19 | F63 | 1.420843 |
| C20 | C21 | 1.390019 |
| C20 | C22 | 1.393780 |
| C21 | F27 | 1.349471 |
| C21 | C23 | 1.391216 |
| C22 | F26 | 1.350185 |
| C22 | C24 | 1.387545 |
| C23 | F28 | 1.339952 |
| C23 | C25 | 1.387214 |
| C24 | F30 | 1.340543 |
| C24 | C25 | 1.389111 |
| C25 | F29 | 1.336953 |
| C31 | C33 | 1.542015 |
| C31 | C35 | 1.560257 |
| C31 | H59 | 1.090510 |
| C32 | H56 | 1.090864 |
| C32 | C34 | 1.540011 |
| C32 | C33 | 1.557546 |
| C33 | H57 | 1.097116 |
| C33 | H58 | 1.096013 |
| C34 | C35 | 1.538014 |
| C34 | H62 | 1.091876 |
| C34 | H60 | 1.100438 |
| C35 | H61 | 1.092244 |
| C36 | H41 | 1.097764 |
| C36 | H42 | 1.092943 |
| C36 | H43 | 1.092168 |
| C37 | H55 | 1.094381 |
| C37 | H53 | 1.097466 |
| C37 | H54 | 1.092577 |
| C38 | H44 | 1.097621 |
| C38 | H45 | 1.092103 |
| C38 | H46 | 1.092762 |
| C39 | H49 | 1.091525 |
| C39 | H47 | 1.098183 |
| C39 | H48 | 1.093595 |
| C40 | H50 | 1.098105 |
| C40 | H52 | 1.093311 |
| C40 | H51 | 1.090432 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2253.18260708244725 | Eh |
| Nuclear Repulsion | 5787.49226447154069 | Eh |
| Electronic Energy | -8040.67487155398794 | Eh |
| One Electron Energy | -14671.21604550226402 | Eh |
| Two Electron Energy | 6630.54117394827608 | Eh |
| Potential Energy | -4427.91478487052700 | Eh |
| Kinetic Energy | 2174.73217778807930 | Eh |
| Virial Ratio | 2.03607360487679 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.472859602 | 39.119756973 | 2.646897371 |
| y | 52.420718836 | -53.917981930 | -1.497263094 |
| z | -28.678294460 | 32.579129367 | 3.900834907 |
| μ [Debye] | 12.572107911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2253.18260708 | Eh |
| Dispersion correction | -0.04167755 | Eh |
| Final Single Point Energy | -2253.19171536 | Eh |
| Nuclear Repulsion | 5787.49226447 | Eh |
| Zero point vibrational energy | 0.46025111 | Eh |
| Total enthalpy | -2252.69149189 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06434615 | Eh |
| Rotational entropy | 0.01796109 | Eh |
| Translational entropy | 0.02157821 | Eh |
| Final entropy | 0.10388545 | Eh |
| Final Gibbs free energy | -2252.79537734 | Eh |
Report data
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