GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-27-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492685 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.392034 |
| C1 | H24 | 1.094039 |
| C1 | C2 | 1.396774 |
| C2 | H18 | 1.094673 |
| C2 | C3 | 1.400667 |
| C3 | C4 | 1.411830 |
| C3 | Pd7 | 2.010070 |
| C4 | C8 | 1.500862 |
| C4 | C5 | 1.401293 |
| C5 | C6 | 1.394138 |
| C5 | H22 | 1.095006 |
| C6 | H23 | 1.093741 |
| Pd7 | Br30 | 2.551034 |
| Pd7 | P16 | 2.224396 |
| Pd7 | C11 | 2.371016 |
| C8 | H26 | 1.101707 |
| C8 | C9 | 1.556847 |
| C8 | H27 | 1.104642 |
| C9 | C10 | 1.497256 |
| C9 | H28 | 1.102824 |
| C9 | H29 | 1.099885 |
| C10 | C15 | 1.393415 |
| C10 | C11 | 1.414342 |
| C11 | H25 | 1.101127 |
| C11 | C12 | 1.407513 |
| C12 | H36 | 1.092332 |
| C12 | C13 | 1.403478 |
| C13 | H38 | 1.092550 |
| C13 | C14 | 1.387452 |
| C14 | H37 | 1.093474 |
| C14 | C15 | 1.398838 |
| C15 | H21 | 1.093565 |
| P16 | H17 | 1.410408 |
| P16 | H20 | 1.421410 |
| P16 | H19 | 1.409696 |
| O31 | C32 | 1.248004 |
| C32 | O34 | 1.389939 |
| C32 | O33 | 1.242861 |
| O34 | H35 | 0.967862 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.69824911 | Eh |
| Nuclear Repulsion | 2715.20064852 | Eh |
| Electronic Energy | -6563.89889762 | Eh |
| One Electron Energy | -10814.65514947 | Eh |
| Two Electron Energy | 4250.75625184 | Eh |
| Potential Energy | -7606.12454667 | Eh |
| Kinetic Energy | 3757.42629756 | Eh |
| Virial Ratio | 2.02429108 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 68.64454 | -66.28222 | 2.36232 |
| y | 27.35350 | -28.49334 | -1.13984 |
| z | 35.82711 | -38.06441 | -2.23730 |
| μ [Debye] | 8.76286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.69824911 | Eh |
| Dispersion correction | -0.06409061 | Eh |
| Final Single Point Energy | -3848.76233971 | Eh |
| Nuclear Repulsion | 2715.20064852 | Eh |
| Zero point vibrational energy | 0.28690072 | Eh |
| Total enthalpy | -3848.45266135 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03426724 | Eh |
| Rotational entropy | 0.0164881 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07179579 | Eh |
| Final Gibbs free energy | -3848.52445714 | Eh |
Report data
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