GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-13-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501329 |
| 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 | Pd19 | 1.891127 |
| C1 | C6 | 1.411008 |
| C1 | C2 | 1.420866 |
| C2 | C3 | 1.413735 |
| C2 | C11 | 1.506547 |
| C3 | H7 | 1.092843 |
| C3 | C4 | 1.381797 |
| C4 | H8 | 1.091759 |
| C4 | C5 | 1.408188 |
| C5 | H9 | 1.093313 |
| C5 | C6 | 1.384817 |
| C6 | H10 | 1.092546 |
| C11 | O12 | 1.211693 |
| C11 | N13 | 1.374527 |
| N13 | O14 | 1.365886 |
| N13 | H34 | 1.023270 |
| O14 | C15 | 1.411648 |
| C15 | H18 | 1.101249 |
| C15 | H17 | 1.098267 |
| C15 | H16 | 1.103917 |
| Pd19 | O26 | 2.221850 |
| Pd19 | O25 | 2.165774 |
| O20 | C21 | 1.408177 |
| O20 | H35 | 1.046983 |
| C21 | H23 | 1.103194 |
| C21 | H24 | 1.099458 |
| C21 | H22 | 1.101338 |
| O25 | C36 | 1.275926 |
| O26 | C27 | 1.227681 |
| C27 | O28 | 1.302089 |
| C27 | C29 | 1.496880 |
| O28 | H33 | 1.016510 |
| C29 | H32 | 1.094931 |
| C29 | H30 | 1.099842 |
| C29 | H31 | 1.099694 |
| C36 | C38 | 1.506729 |
| C36 | O37 | 1.241594 |
| C38 | H39 | 1.100194 |
| C38 | H41 | 1.095703 |
| C38 | H40 | 1.099981 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99110193 | Eh |
| Nuclear Repulsion | 2226.22094739 | Eh |
| Electronic Energy | -3440.21204932 | Eh |
| One Electron Energy | -6141.80201971 | Eh |
| Two Electron Energy | 2701.58997039 | Eh |
| Potential Energy | -2339.00097026 | Eh |
| Kinetic Energy | 1125.00986832 | Eh |
| Virial Ratio | 2.07909374 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.69219 | -23.01775 | -1.32556 |
| y | -11.19033 | 10.26522 | -0.92510 |
| z | 33.92385 | -33.82695 | 0.09689 |
| μ [Debye] | 4.11607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99110193 | Eh |
| Dispersion correction | -0.04698734 | Eh |
| Final Single Point Energy | -1214.04205828 | Eh |
| Nuclear Repulsion | 2226.22094739 | Eh |
| Zero point vibrational energy | 0.31706992 | Eh |
| Total enthalpy | -1213.69485671 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04300766 | Eh |
| Rotational entropy | 0.01649704 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.0803663 | Eh |
| Final Gibbs free energy | -1213.77522302 | Eh |
Report data
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