GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-14-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501330 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.216976 |
| C1 | C9 | 1.498280 |
| C1 | N3 | 1.359049 |
| N3 | O4 | 1.377942 |
| N3 | Pd20 | 1.976091 |
| O4 | C5 | 1.421990 |
| C5 | H8 | 1.098239 |
| C5 | H6 | 1.101932 |
| C5 | H7 | 1.099080 |
| C9 | C14 | 1.409227 |
| C9 | C10 | 1.388861 |
| C10 | H15 | 1.092601 |
| C10 | C11 | 1.395097 |
| C11 | C12 | 1.397695 |
| C11 | H16 | 1.092877 |
| C12 | H17 | 1.092572 |
| C12 | C13 | 1.392725 |
| C13 | H18 | 1.091874 |
| C13 | C14 | 1.404309 |
| C14 | H19 | 1.287816 |
| C14 | Pd20 | 2.073830 |
| H19 | Pd20 | 1.931835 |
| Pd20 | O28 | 2.114919 |
| Pd20 | O21 | 2.027534 |
| O21 | C22 | 1.274287 |
| C22 | C23 | 1.509784 |
| C22 | O27 | 1.241869 |
| C23 | H26 | 1.096385 |
| C23 | H24 | 1.100740 |
| C23 | H25 | 1.098184 |
| O28 | C29 | 1.231564 |
| C29 | O30 | 1.295239 |
| C29 | C31 | 1.495064 |
| O30 | H35 | 1.015616 |
| C31 | H33 | 1.098872 |
| C31 | H32 | 1.094757 |
| C31 | H34 | 1.100522 |
| O36 | H37 | 1.022313 |
| O36 | C38 | 1.404826 |
| C38 | H41 | 1.105094 |
| C38 | H40 | 1.102594 |
| C38 | H39 | 1.099652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01479441 | Eh |
| Nuclear Repulsion | 2250.09574216 | Eh |
| Electronic Energy | -3464.11053657 | Eh |
| One Electron Energy | -6189.09054576 | Eh |
| Two Electron Energy | 2724.98000919 | Eh |
| Potential Energy | -2338.80379480 | Eh |
| Kinetic Energy | 1124.78900039 | Eh |
| Virial Ratio | 2.07932670 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.22382 | 30.63009 | 0.40628 |
| y | -4.95134 | 5.84270 | 0.89136 |
| z | 20.18002 | -20.17953 | 0.00050 |
| μ [Debye] | 2.48991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01479441 | Eh |
| Dispersion correction | -0.04713309 | Eh |
| Final Single Point Energy | -1214.06539585 | Eh |
| Nuclear Repulsion | 2250.09574216 | Eh |
| Zero point vibrational energy | 0.31358054 | Eh |
| Total enthalpy | -1213.72354384 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03887576 | Eh |
| Rotational entropy | 0.01645167 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07618903 | Eh |
| Final Gibbs free energy | -1213.79973287 | Eh |
Report data
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