GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-13-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492581 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Pd19 | 1.891114 |
| C1 | C6 | 1.411007 |
| C1 | C2 | 1.420839 |
| C2 | C3 | 1.413751 |
| C2 | C11 | 1.506572 |
| C3 | H7 | 1.092843 |
| C3 | C4 | 1.381790 |
| C4 | H8 | 1.091760 |
| C4 | C5 | 1.408200 |
| C5 | H9 | 1.093312 |
| C5 | C6 | 1.384814 |
| C6 | H10 | 1.092547 |
| C11 | O12 | 1.211697 |
| C11 | N13 | 1.374525 |
| N13 | O14 | 1.365890 |
| N13 | H34 | 1.023278 |
| O14 | C15 | 1.411645 |
| C15 | H18 | 1.101247 |
| C15 | H17 | 1.098266 |
| C15 | H16 | 1.103915 |
| Pd19 | O26 | 2.221928 |
| Pd19 | O25 | 2.165584 |
| O20 | C21 | 1.408187 |
| O20 | H35 | 1.046786 |
| C21 | H23 | 1.103195 |
| C21 | H24 | 1.099461 |
| C21 | H22 | 1.101337 |
| O25 | C36 | 1.276005 |
| O26 | C27 | 1.227678 |
| C27 | O28 | 1.302090 |
| C27 | C29 | 1.496878 |
| O28 | H33 | 1.016508 |
| C29 | H32 | 1.094934 |
| C29 | H30 | 1.099826 |
| C29 | H31 | 1.099707 |
| C36 | O37 | 1.241602 |
| C36 | C38 | 1.506734 |
| C38 | H41 | 1.095703 |
| C38 | H39 | 1.100154 |
| C38 | H40 | 1.100021 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99227428 | Eh |
| Nuclear Repulsion | 2212.97943425 | Eh |
| Electronic Energy | -3426.97170853 | Eh |
| One Electron Energy | -6115.26514964 | Eh |
| Two Electron Energy | 2688.29344112 | Eh |
| Potential Energy | -2338.95537151 | Eh |
| Kinetic Energy | 1124.96309723 | Eh |
| Virial Ratio | 2.07913964 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.82751 | -23.15067 | -1.32315 |
| y | -11.09790 | 10.17013 | -0.92776 |
| z | 33.89283 | -33.79101 | 0.10181 |
| μ [Debye] | 4.11570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99227428 | Eh |
| Dispersion correction | -0.04698644 | Eh |
| Final Single Point Energy | -1214.04205812 | Eh |
| Nuclear Repulsion | 2212.97943425 | Eh |
| Zero point vibrational energy | 0.31748035 | Eh |
| Total enthalpy | -1213.6956333 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0416644 | Eh |
| Rotational entropy | 0.01651946 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07904547 | Eh |
| Final Gibbs free energy | -1213.77467876 | Eh |
Report data
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