GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-14-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472779 |
| 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 | O2 | 1.216978 |
| C1 | C9 | 1.498284 |
| C1 | N3 | 1.359047 |
| N3 | O4 | 1.377954 |
| N3 | Pd20 | 1.976095 |
| O4 | C5 | 1.421986 |
| C5 | H8 | 1.098239 |
| C5 | H6 | 1.101932 |
| C5 | H7 | 1.099080 |
| C9 | C14 | 1.409235 |
| C9 | C10 | 1.388862 |
| C10 | H15 | 1.092602 |
| C10 | C11 | 1.395097 |
| C11 | C12 | 1.397694 |
| C11 | H16 | 1.092878 |
| C12 | H17 | 1.092572 |
| C12 | C13 | 1.392724 |
| C13 | H18 | 1.091872 |
| C13 | C14 | 1.404311 |
| C14 | H19 | 1.287807 |
| C14 | Pd20 | 2.073849 |
| H19 | Pd20 | 1.932029 |
| Pd20 | O28 | 2.114892 |
| Pd20 | O21 | 2.027538 |
| O21 | C22 | 1.274289 |
| C22 | C23 | 1.509789 |
| C22 | O27 | 1.241867 |
| C23 | H26 | 1.096386 |
| C23 | H24 | 1.100738 |
| C23 | H25 | 1.098185 |
| O28 | C29 | 1.231577 |
| C29 | O30 | 1.295222 |
| C29 | C31 | 1.495059 |
| O30 | H35 | 1.015627 |
| C31 | H34 | 1.100595 |
| C31 | H32 | 1.094776 |
| C31 | H33 | 1.098779 |
| O36 | H37 | 1.022265 |
| O36 | C38 | 1.404829 |
| C38 | H41 | 1.105085 |
| C38 | H40 | 1.102595 |
| C38 | H39 | 1.099652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01434732 | Eh |
| Nuclear Repulsion | 2250.42950990 | Eh |
| Electronic Energy | -3464.44385722 | Eh |
| One Electron Energy | -6189.75012323 | Eh |
| Two Electron Energy | 2725.30626601 | Eh |
| Potential Energy | -2338.77432218 | Eh |
| Kinetic Energy | 1124.75997486 | Eh |
| Virial Ratio | 2.07935415 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.22644 | 30.63180 | 0.40536 |
| y | -4.94668 | 5.83854 | 0.89186 |
| z | 20.17446 | -20.17759 | -0.00313 |
| μ [Debye] | 2.49010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01434732 | Eh |
| Dispersion correction | -0.04713318 | Eh |
| Final Single Point Energy | -1214.06539549 | Eh |
| Nuclear Repulsion | 2250.4295099 | Eh |
| Zero point vibrational energy | 0.31359015 | Eh |
| Total enthalpy | -1213.72133625 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04297204 | Eh |
| Rotational entropy | 0.01645072 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08028436 | Eh |
| Final Gibbs free energy | -1213.80162061 | Eh |
Report data
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