GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-27-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492550 |
| 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 | C6 | 1.392144 |
| C1 | H24 | 1.094047 |
| C1 | C2 | 1.396746 |
| C2 | H18 | 1.094671 |
| C2 | C3 | 1.400702 |
| C3 | C4 | 1.411889 |
| C3 | Pd7 | 2.009766 |
| C4 | C8 | 1.500908 |
| C4 | C5 | 1.401343 |
| C5 | C6 | 1.394159 |
| C5 | H22 | 1.095159 |
| C6 | H23 | 1.093751 |
| Pd7 | Br30 | 2.551430 |
| Pd7 | P16 | 2.224314 |
| Pd7 | C11 | 2.369749 |
| C8 | H26 | 1.101765 |
| C8 | C9 | 1.556992 |
| C8 | H27 | 1.104871 |
| C9 | C10 | 1.497104 |
| C9 | H28 | 1.102796 |
| C9 | H29 | 1.099579 |
| C10 | C15 | 1.393203 |
| C10 | C11 | 1.414496 |
| C11 | H25 | 1.101097 |
| C11 | C12 | 1.407384 |
| C12 | H36 | 1.092187 |
| C12 | C13 | 1.403693 |
| C13 | H38 | 1.092693 |
| C13 | C14 | 1.387458 |
| C14 | H37 | 1.093552 |
| C14 | C15 | 1.398801 |
| C15 | H21 | 1.093448 |
| P16 | H17 | 1.410269 |
| P16 | H20 | 1.421126 |
| P16 | H19 | 1.409884 |
| O31 | C32 | 1.247756 |
| C32 | O34 | 1.390097 |
| C32 | O33 | 1.242739 |
| O34 | H35 | 0.967788 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68550611 | Eh |
| Nuclear Repulsion | 2652.19506129 | Eh |
| Electronic Energy | -6500.88056739 | Eh |
| One Electron Energy | -10687.70883287 | Eh |
| Two Electron Energy | 4186.82826547 | Eh |
| Potential Energy | -7606.16114223 | Eh |
| Kinetic Energy | 3757.47563612 | Eh |
| Virial Ratio | 2.02427424 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.64454 | -66.39147 | 2.25307 |
| y | 27.35350 | -28.44002 | -1.08652 |
| z | 35.82711 | -38.05032 | -2.22320 |
| μ [Debye] | 8.50628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68550611 | Eh |
| Dispersion correction | -0.06409537 | Eh |
| Final Single Point Energy | -3848.76233947 | Eh |
| Nuclear Repulsion | 2652.19506129 | Eh |
| Zero point vibrational energy | 0.28513969 | Eh |
| Total enthalpy | -3848.43684466 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03570255 | Eh |
| Rotational entropy | 0.01659732 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07334032 | Eh |
| Final Gibbs free energy | -3848.51018498 | Eh |
Report data
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