GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-27-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501343 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| 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 | 1.396868 |
| C1 | C6 | 1.392746 |
| C2 | C3 | 1.400897 |
| C2 | H18 | 1.094750 |
| C3 | C4 | 1.405810 |
| C3 | Pd7 | 2.002077 |
| C4 | C5 | 1.399762 |
| C4 | C8 | 1.500022 |
| C5 | H22 | 1.095253 |
| C5 | C6 | 1.394243 |
| C6 | H23 | 1.093608 |
| Pd7 | P16 | 2.243306 |
| Pd7 | Br30 | 2.577405 |
| Pd7 | C11 | 2.183890 |
| C8 | C9 | 1.539441 |
| C8 | H26 | 1.101050 |
| C8 | H27 | 1.098467 |
| C9 | C10 | 1.505702 |
| C9 | H28 | 1.102487 |
| C9 | H29 | 1.104043 |
| C10 | C15 | 1.394408 |
| C10 | C11 | 1.419607 |
| C11 | H25 | 1.315187 |
| C11 | C12 | 1.407971 |
| C12 | H36 | 1.094559 |
| C12 | C13 | 1.395851 |
| C13 | H38 | 1.093635 |
| C13 | C14 | 1.391952 |
| C14 | H37 | 1.094299 |
| C14 | C15 | 1.397034 |
| C15 | H21 | 1.094520 |
| P16 | H19 | 1.422532 |
| P16 | H20 | 1.419648 |
| P16 | H17 | 1.415679 |
| H25 | O31 | 1.320803 |
| O31 | C32 | 1.288128 |
| C32 | O33 | 1.217372 |
| C32 | O34 | 1.368312 |
| O34 | H35 | 0.975328 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.67847085 | Eh |
| Nuclear Repulsion | 2671.15764540 | Eh |
| Electronic Energy | -6519.83611625 | Eh |
| One Electron Energy | -10726.01930137 | Eh |
| Two Electron Energy | 4206.18318512 | Eh |
| Potential Energy | -7606.07387571 | Eh |
| Kinetic Energy | 3757.39540486 | Eh |
| Virial Ratio | 2.02429424 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.84732 | -66.05485 | 1.79246 |
| y | 45.81558 | -48.46655 | -2.65097 |
| z | 22.17172 | -24.03279 | -1.86107 |
| μ [Debye] | 9.40952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.67847085 | Eh |
| Dispersion correction | -0.0601443 | Eh |
| Final Single Point Energy | -3848.74079381 | Eh |
| Nuclear Repulsion | 2671.1576454 | Eh |
| Zero point vibrational energy | 0.28081993 | Eh |
| Total enthalpy | -3848.43451491 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03624285 | Eh |
| Rotational entropy | 0.01656716 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07385046 | Eh |
| Final Gibbs free energy | -3848.50836537 | Eh |
Report data
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