GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-27-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501379 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094218 |
| C1 | C2 | 1.396868 |
| C1 | C6 | 1.392745 |
| C2 | C3 | 1.400897 |
| C2 | H18 | 1.094751 |
| C3 | C4 | 1.405817 |
| C3 | Pd7 | 2.002094 |
| C4 | C5 | 1.399763 |
| C4 | C8 | 1.500024 |
| C5 | H22 | 1.095252 |
| C5 | C6 | 1.394245 |
| C6 | H23 | 1.093608 |
| Pd7 | P16 | 2.243314 |
| Pd7 | Br30 | 2.577403 |
| Pd7 | C11 | 2.183882 |
| C8 | C9 | 1.539458 |
| C8 | H26 | 1.101049 |
| C8 | H27 | 1.098469 |
| C9 | C10 | 1.505696 |
| C9 | H28 | 1.102486 |
| C9 | H29 | 1.104042 |
| C10 | C15 | 1.394407 |
| C10 | C11 | 1.419602 |
| C11 | H25 | 1.315217 |
| C11 | C12 | 1.407971 |
| C12 | H36 | 1.094561 |
| C12 | C13 | 1.395853 |
| C13 | H38 | 1.093635 |
| C13 | C14 | 1.391953 |
| C14 | H37 | 1.094298 |
| C14 | C15 | 1.397037 |
| C15 | H21 | 1.094520 |
| P16 | H19 | 1.422523 |
| P16 | H20 | 1.419662 |
| P16 | H17 | 1.415677 |
| H25 | O31 | 1.320627 |
| O31 | C32 | 1.288135 |
| C32 | O33 | 1.217370 |
| C32 | O34 | 1.368302 |
| O34 | H35 | 0.975337 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68064950 | Eh |
| Nuclear Repulsion | 2664.09158904 | Eh |
| Electronic Energy | -6512.77223853 | Eh |
| One Electron Energy | -10711.45223742 | Eh |
| Two Electron Energy | 4198.67999889 | Eh |
| Potential Energy | -7606.10653052 | Eh |
| Kinetic Energy | 3757.42588102 | Eh |
| Virial Ratio | 2.02428651 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.84732 | -66.05486 | 1.79246 |
| y | 45.81558 | -48.46655 | -2.65097 |
| z | 22.17172 | -24.03279 | -1.86107 |
| μ [Debye] | 9.40951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.6806495 | Eh |
| Dispersion correction | -0.0601443 | Eh |
| Final Single Point Energy | -3848.7407938 | Eh |
| Nuclear Repulsion | 2664.09158904 | Eh |
| Zero point vibrational energy | 0.28142975 | Eh |
| Total enthalpy | -3848.43616934 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03518729 | Eh |
| Rotational entropy | 0.0165883 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07281603 | Eh |
| Final Gibbs free energy | -3848.50898537 | Eh |
Report data
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