GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-27-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492658 |
| 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 | H24 | 1.101219 |
| C1 | C2 | 1.399753 |
| C1 | C6 | 1.389714 |
| C2 | C3 | 1.398875 |
| C2 | H18 | 1.089608 |
| C3 | C4 | 1.418456 |
| C3 | Pd7 | 2.033357 |
| C4 | C5 | 1.402005 |
| C4 | C8 | 1.506912 |
| C5 | H22 | 1.102377 |
| C5 | C6 | 1.402524 |
| C6 | H23 | 1.096384 |
| Pd7 | P16 | 2.221404 |
| Pd7 | Br30 | 2.544985 |
| C8 | C9 | 1.547843 |
| C8 | H26 | 1.104902 |
| C8 | H27 | 1.101336 |
| C9 | C10 | 1.499193 |
| C9 | H28 | 1.108233 |
| C9 | H29 | 1.102307 |
| C10 | C15 | 1.383815 |
| C10 | C11 | 1.416339 |
| C11 | H25 | 1.114804 |
| C11 | C12 | 1.404980 |
| C12 | H36 | 1.086241 |
| C12 | C13 | 1.402049 |
| C13 | H38 | 1.091457 |
| C13 | C14 | 1.387871 |
| C14 | H37 | 1.089234 |
| C14 | C15 | 1.400810 |
| C15 | H21 | 1.096109 |
| P16 | H17 | 1.399101 |
| P16 | H20 | 1.407446 |
| P16 | H19 | 1.410122 |
| O31 | C32 | 1.252622 |
| C32 | O33 | 1.224307 |
| C32 | O34 | 1.404750 |
| O34 | H35 | 0.966831 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.68673341 | Eh |
| Nuclear Repulsion | 2684.51624362 | Eh |
| Electronic Energy | -6533.20297703 | Eh |
| One Electron Energy | -10752.46706459 | Eh |
| Two Electron Energy | 4219.26408755 | Eh |
| Potential Energy | -7606.09500216 | Eh |
| Kinetic Energy | 3757.40826874 | Eh |
| Virial Ratio | 2.02429293 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 66.37083 | -63.57384 | 2.79700 |
| y | 36.20155 | -38.41985 | -2.21831 |
| z | 47.52434 | -49.97684 | -2.45249 |
| μ [Debye] | 11.00889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.68673341 | Eh |
| Dispersion correction | -0.06310305 | Eh |
| Final Single Point Energy | -3848.74983647 | Eh |
| Nuclear Repulsion | 2684.51624362 | Eh |
| Zero point vibrational energy | 0.28601564 | Eh |
| Total enthalpy | -3848.4422492 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03198744 | Eh |
| Rotational entropy | 0.01654041 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.06956831 | Eh |
| Final Gibbs free energy | -3848.51181751 | Eh |
Report data
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