GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-27-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492595 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.100565 |
| C1 | C2 | 1.399730 |
| C1 | C6 | 1.389425 |
| C2 | C3 | 1.398387 |
| C2 | H18 | 1.088848 |
| C3 | C4 | 1.418027 |
| C3 | Pd7 | 2.032101 |
| C4 | C5 | 1.402242 |
| C4 | C8 | 1.508198 |
| C5 | H22 | 1.103000 |
| C5 | C6 | 1.402597 |
| C6 | H23 | 1.096582 |
| Pd7 | P16 | 2.221413 |
| Pd7 | Br30 | 2.544347 |
| C8 | C9 | 1.549165 |
| C8 | H26 | 1.105382 |
| C8 | H27 | 1.102091 |
| C9 | C10 | 1.499499 |
| C9 | H28 | 1.109092 |
| C9 | H29 | 1.101835 |
| C10 | C15 | 1.384938 |
| C10 | C11 | 1.416711 |
| C11 | H25 | 1.114494 |
| C11 | C12 | 1.405638 |
| C12 | H36 | 1.085088 |
| C12 | C13 | 1.399769 |
| C13 | H38 | 1.091626 |
| C13 | C14 | 1.389023 |
| C14 | H37 | 1.089868 |
| C14 | C15 | 1.400129 |
| C15 | H21 | 1.096572 |
| P16 | H17 | 1.399417 |
| P16 | H20 | 1.407919 |
| P16 | H19 | 1.408996 |
| O31 | C32 | 1.253297 |
| C32 | O33 | 1.223936 |
| C32 | O34 | 1.403690 |
| O34 | H35 | 0.965575 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68130451 | Eh |
| Nuclear Repulsion | 2648.29362781 | Eh |
| Electronic Energy | -6496.97493232 | Eh |
| One Electron Energy | -10679.78623256 | Eh |
| Two Electron Energy | 4182.81130024 | Eh |
| Potential Energy | -7606.11203457 | Eh |
| Kinetic Energy | 3757.43073005 | Eh |
| Virial Ratio | 2.02428536 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 66.37083 | -64.56652 | 1.80431 |
| y | 36.20155 | -37.22487 | -1.02332 |
| z | 47.52434 | -47.93202 | -0.40768 |
| μ [Debye] | 5.37332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68130451 | Eh |
| Dispersion correction | -0.06311493 | Eh |
| Final Single Point Energy | -3848.74986752 | Eh |
| Nuclear Repulsion | 2648.29362781 | Eh |
| Zero point vibrational energy | 0.28422418 | Eh |
| Total enthalpy | -3848.43343751 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03482853 | Eh |
| Rotational entropy | 0.01661189 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07248087 | Eh |
| Final Gibbs free energy | -3848.50591838 | Eh |
Report data
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