GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-27-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472792 |
| 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 | 1.094217 |
| C1 | C2 | 1.396883 |
| C1 | C6 | 1.392720 |
| C2 | C3 | 1.400907 |
| C2 | H18 | 1.094762 |
| C3 | C4 | 1.405838 |
| C3 | Pd7 | 2.002420 |
| C4 | C5 | 1.399742 |
| C4 | C8 | 1.500023 |
| C5 | H22 | 1.095251 |
| C5 | C6 | 1.394265 |
| C6 | H23 | 1.093608 |
| Pd7 | P16 | 2.243160 |
| Pd7 | Br30 | 2.576960 |
| Pd7 | C11 | 2.183837 |
| C8 | C9 | 1.539617 |
| C8 | H26 | 1.101046 |
| C8 | H27 | 1.098495 |
| C9 | C10 | 1.505696 |
| C9 | H28 | 1.102474 |
| C9 | H29 | 1.104040 |
| C10 | C15 | 1.394401 |
| C10 | C11 | 1.419529 |
| C11 | H25 | 1.314646 |
| C11 | C12 | 1.407930 |
| C12 | H36 | 1.094562 |
| C12 | C13 | 1.395850 |
| C13 | H38 | 1.093635 |
| C13 | C14 | 1.391977 |
| C14 | H37 | 1.094296 |
| C14 | C15 | 1.397045 |
| C15 | H21 | 1.094516 |
| P16 | H19 | 1.422404 |
| P16 | H20 | 1.419750 |
| P16 | H17 | 1.415697 |
| H25 | O31 | 1.321176 |
| O31 | C32 | 1.288070 |
| C32 | O33 | 1.217426 |
| C32 | O34 | 1.368317 |
| O34 | H35 | 0.975327 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.67504886 | Eh |
| Nuclear Repulsion | 2679.76947905 | Eh |
| Electronic Energy | -6528.44452791 | Eh |
| One Electron Energy | -10743.31353698 | Eh |
| Two Electron Energy | 4214.86900907 | Eh |
| Potential Energy | -7606.06927401 | Eh |
| Kinetic Energy | 3757.39422515 | Eh |
| Virial Ratio | 2.02429365 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.02535 | -66.22633 | 1.79903 |
| y | 45.73814 | -48.39979 | -2.66165 |
| z | 21.93826 | -23.80473 | -1.86647 |
| μ [Debye] | 9.44392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.67504886 | Eh |
| Dispersion correction | -0.0601587 | Eh |
| Final Single Point Energy | -3848.74079348 | Eh |
| Nuclear Repulsion | 2679.76947905 | Eh |
| Zero point vibrational energy | 0.28077632 | Eh |
| Total enthalpy | -3848.43275786 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03373704 | Eh |
| Rotational entropy | 0.01655458 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07133207 | Eh |
| Final Gibbs free energy | -3848.50408993 | Eh |
Report data
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