GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-13-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472324 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Pd19 | 1.891139 |
| C1 | C6 | 1.411017 |
| C1 | C2 | 1.420832 |
| C2 | C3 | 1.413744 |
| C2 | C11 | 1.506548 |
| C3 | H7 | 1.092843 |
| C3 | C4 | 1.381794 |
| C4 | H8 | 1.091760 |
| C4 | C5 | 1.408197 |
| C5 | H9 | 1.093313 |
| C5 | C6 | 1.384814 |
| C6 | H10 | 1.092548 |
| C11 | O12 | 1.211698 |
| C11 | N13 | 1.374506 |
| N13 | O14 | 1.365900 |
| N13 | H34 | 1.023269 |
| O14 | C15 | 1.411638 |
| C15 | H18 | 1.101246 |
| C15 | H17 | 1.098267 |
| C15 | H16 | 1.103915 |
| Pd19 | O26 | 2.222006 |
| Pd19 | O25 | 2.165655 |
| O20 | C21 | 1.408186 |
| O20 | H35 | 1.046795 |
| C21 | H23 | 1.103194 |
| C21 | H24 | 1.099459 |
| C21 | H22 | 1.101339 |
| O25 | C36 | 1.275993 |
| O26 | C27 | 1.227674 |
| C27 | O28 | 1.302092 |
| C27 | C29 | 1.496875 |
| O28 | H33 | 1.016504 |
| C29 | H32 | 1.094934 |
| C29 | H30 | 1.099826 |
| C29 | H31 | 1.099708 |
| C36 | O37 | 1.241594 |
| C36 | C38 | 1.506732 |
| C38 | H41 | 1.095703 |
| C38 | H39 | 1.100152 |
| C38 | H40 | 1.100023 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99016813 | Eh |
| Nuclear Repulsion | 2180.16468292 | Eh |
| Electronic Energy | -3394.15485105 | Eh |
| One Electron Energy | -6050.03747303 | Eh |
| Two Electron Energy | 2655.88262198 | Eh |
| Potential Energy | -2338.61065140 | Eh |
| Kinetic Energy | 1124.62048328 | Eh |
| Virial Ratio | 2.07946653 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.94054 | -23.26169 | -1.32115 |
| y | -11.06868 | 10.13859 | -0.93009 |
| z | 33.84940 | -33.74504 | 0.10437 |
| μ [Debye] | 4.11535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99016813 | Eh |
| Dispersion correction | -0.04698475 | Eh |
| Final Single Point Energy | -1214.04205823 | Eh |
| Nuclear Repulsion | 2180.16468292 | Eh |
| Zero point vibrational energy | 0.31785016 | Eh |
| Total enthalpy | -1213.69602592 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04330095 | Eh |
| Rotational entropy | 0.01650321 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08066576 | Eh |
| Final Gibbs free energy | -1213.76968979 | Eh |
Report data
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