GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-13-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472778 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Pd19 | 1.891157 |
| C1 | C6 | 1.411027 |
| C1 | C2 | 1.420851 |
| C2 | C3 | 1.413729 |
| C2 | C11 | 1.506531 |
| C3 | H7 | 1.092842 |
| C3 | C4 | 1.381800 |
| C4 | H8 | 1.091758 |
| C4 | C5 | 1.408205 |
| C5 | H9 | 1.093313 |
| C5 | C6 | 1.384819 |
| C6 | H10 | 1.092549 |
| C11 | O12 | 1.211687 |
| C11 | N13 | 1.374563 |
| N13 | O14 | 1.365882 |
| N13 | H34 | 1.023265 |
| O14 | C15 | 1.411654 |
| C15 | H18 | 1.101249 |
| C15 | H17 | 1.098265 |
| C15 | H16 | 1.103915 |
| Pd19 | O26 | 2.221917 |
| Pd19 | O25 | 2.165631 |
| O20 | C21 | 1.408196 |
| O20 | H35 | 1.046968 |
| C21 | H23 | 1.103188 |
| C21 | H24 | 1.099459 |
| C21 | H22 | 1.101338 |
| O25 | C36 | 1.275971 |
| O26 | C27 | 1.227680 |
| C27 | O28 | 1.302097 |
| C27 | C29 | 1.496878 |
| O28 | H33 | 1.016500 |
| C29 | H32 | 1.094939 |
| C29 | H30 | 1.099838 |
| C29 | H31 | 1.099690 |
| C36 | C38 | 1.506721 |
| C36 | O37 | 1.241620 |
| C38 | H39 | 1.100164 |
| C38 | H41 | 1.095703 |
| C38 | H40 | 1.100012 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99067488 | Eh |
| Nuclear Repulsion | 2226.14820564 | Eh |
| Electronic Energy | -3440.13888052 | Eh |
| One Electron Energy | -6141.64924481 | Eh |
| Two Electron Energy | 2701.51036429 | Eh |
| Potential Energy | -2339.02430095 | Eh |
| Kinetic Energy | 1125.03362607 | Eh |
| Virial Ratio | 2.07907057 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.72035 | -23.04535 | -1.32500 |
| y | -11.15811 | 10.23205 | -0.92606 |
| z | 33.92852 | -33.83195 | 0.09657 |
| μ [Debye] | 4.11626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99067488 | Eh |
| Dispersion correction | -0.04698664 | Eh |
| Final Single Point Energy | -1214.0420583 | Eh |
| Nuclear Repulsion | 2226.14820564 | Eh |
| Zero point vibrational energy | 0.31695034 | Eh |
| Total enthalpy | -1213.69605203 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03934894 | Eh |
| Rotational entropy | 0.01649691 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07670744 | Eh |
| Final Gibbs free energy | -1213.77275947 | Eh |
Report data
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