GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-27-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472339 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C15H17BrO3PPd |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H24 | 1.094219 |
| C1 | C2 | 1.396866 |
| C1 | C6 | 1.392740 |
| C2 | C3 | 1.400901 |
| C2 | H18 | 1.094753 |
| C3 | C4 | 1.405821 |
| C3 | Pd7 | 2.002116 |
| C4 | C5 | 1.399764 |
| C4 | C8 | 1.500036 |
| C5 | H22 | 1.095252 |
| C5 | C6 | 1.394250 |
| C6 | H23 | 1.093608 |
| Pd7 | P16 | 2.243330 |
| Pd7 | Br30 | 2.577373 |
| Pd7 | C11 | 2.183841 |
| C8 | C9 | 1.539525 |
| C8 | H26 | 1.101051 |
| C8 | H27 | 1.098474 |
| C9 | C10 | 1.505688 |
| C9 | H28 | 1.102480 |
| C9 | H29 | 1.104039 |
| C10 | C15 | 1.394405 |
| C10 | C11 | 1.419594 |
| C11 | H25 | 1.315350 |
| C11 | C12 | 1.407973 |
| C12 | H36 | 1.094565 |
| C12 | C13 | 1.395858 |
| C13 | H38 | 1.093638 |
| C13 | C14 | 1.391955 |
| C14 | H37 | 1.094297 |
| C14 | C15 | 1.397047 |
| C15 | H21 | 1.094519 |
| P16 | H19 | 1.422506 |
| P16 | H20 | 1.419687 |
| P16 | H17 | 1.415681 |
| H25 | O31 | 1.320240 |
| O31 | C32 | 1.288146 |
| C32 | O33 | 1.217368 |
| C32 | O34 | 1.368295 |
| O34 | H35 | 0.975347 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3848.67727874 | Eh |
| Nuclear Repulsion | 2611.73020780 | Eh |
| Electronic Energy | -6460.40748654 | Eh |
| One Electron Energy | -10606.70962800 | Eh |
| Two Electron Energy | 4146.30214146 | Eh |
| Potential Energy | -7605.80847656 | Eh |
| Kinetic Energy | 3757.13119782 | Eh |
| Virial Ratio | 2.02436595 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.87874 | -66.08723 | 1.79150 |
| y | 45.77001 | -48.41289 | -2.64288 |
| z | 22.15473 | -24.02733 | -1.87260 |
| μ [Debye] | 9.40841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3848.67727874 | Eh |
| Dispersion correction | -0.06015054 | Eh |
| Final Single Point Energy | -3848.74079532 | Eh |
| Nuclear Repulsion | 2611.7302078 | Eh |
| Zero point vibrational energy | 0.28142872 | Eh |
| Total enthalpy | -3848.4326551 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03518652 | Eh |
| Rotational entropy | 0.01658806 | Eh |
| Translational entropy | 0.02104045 | Eh |
| Final entropy | 0.07281502 | Eh |
| Final Gibbs free energy | -3848.5047366 | Eh |
Report data
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