GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-27-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472822 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094219 |
| C1 | C2 | 1.396864 |
| C1 | C6 | 1.392732 |
| C2 | C3 | 1.400923 |
| C2 | H18 | 1.094754 |
| C3 | C4 | 1.405802 |
| C3 | Pd7 | 2.002143 |
| C4 | C5 | 1.399764 |
| C4 | C8 | 1.499970 |
| C5 | H22 | 1.095251 |
| C5 | C6 | 1.394238 |
| C6 | H23 | 1.093608 |
| Pd7 | P16 | 2.243334 |
| Pd7 | Br30 | 2.577491 |
| Pd7 | C11 | 2.183942 |
| C8 | C9 | 1.539465 |
| C8 | H26 | 1.101051 |
| C8 | H27 | 1.098464 |
| C9 | C10 | 1.505731 |
| C9 | H28 | 1.102487 |
| C9 | H29 | 1.104034 |
| C10 | C15 | 1.394373 |
| C10 | C11 | 1.419572 |
| C11 | H25 | 1.315075 |
| C11 | C12 | 1.408020 |
| C12 | H36 | 1.094553 |
| C12 | C13 | 1.395873 |
| C13 | H38 | 1.093633 |
| C13 | C14 | 1.391990 |
| C14 | H37 | 1.094297 |
| C14 | C15 | 1.397033 |
| C15 | H21 | 1.094518 |
| P16 | H19 | 1.422531 |
| P16 | H20 | 1.419655 |
| P16 | H17 | 1.415670 |
| H25 | O31 | 1.320761 |
| O31 | C32 | 1.288099 |
| C32 | O33 | 1.217346 |
| C32 | O34 | 1.368370 |
| O34 | H35 | 0.975310 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.59137601 | Eh |
| Nuclear Repulsion | 2654.72047228 | Eh |
| Electronic Energy | -6503.31184828 | Eh |
| One Electron Energy | -10693.23916966 | Eh |
| Two Electron Energy | 4189.92732138 | Eh |
| Potential Energy | -7605.87653051 | Eh |
| Kinetic Energy | 3757.28515451 | Eh |
| Virial Ratio | 2.02430112 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.97315 | -66.19172 | 1.78143 |
| y | 45.66375 | -48.31238 | -2.64863 |
| z | 21.91396 | -23.78940 | -1.87543 |
| μ [Debye] | 9.41014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.59137601 | Eh |
| Dispersion correction | -0.06014207 | Eh |
| Final Single Point Energy | -3848.74079439 | Eh |
| Nuclear Repulsion | 2654.72047228 | Eh |
| Zero point vibrational energy | 0.27797016 | Eh |
| Total enthalpy | -3848.35471187 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02922432 | Eh |
| Rotational entropy | 0.01658546 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.06685023 | Eh |
| Final Gibbs free energy | -3848.4215621 | Eh |
Report data
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