GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-13-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492537 |
| 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 | 1.891123 |
| C1 | C6 | 1.411012 |
| C1 | C2 | 1.420855 |
| C2 | C3 | 1.413758 |
| C2 | C11 | 1.506558 |
| C3 | H7 | 1.092843 |
| C3 | C4 | 1.381785 |
| C4 | H8 | 1.091758 |
| C4 | C5 | 1.408207 |
| C5 | H9 | 1.093313 |
| C5 | C6 | 1.384806 |
| C6 | H10 | 1.092547 |
| C11 | O12 | 1.211698 |
| C11 | N13 | 1.374516 |
| N13 | O14 | 1.365892 |
| N13 | H34 | 1.023265 |
| O14 | C15 | 1.411647 |
| C15 | H18 | 1.101245 |
| C15 | H17 | 1.098266 |
| C15 | H16 | 1.103915 |
| Pd19 | O26 | 2.221880 |
| Pd19 | O25 | 2.165556 |
| O20 | C21 | 1.408189 |
| O20 | H35 | 1.046821 |
| C21 | H23 | 1.103191 |
| C21 | H24 | 1.099458 |
| C21 | H22 | 1.101339 |
| O25 | C36 | 1.275979 |
| O26 | C27 | 1.227677 |
| C27 | O28 | 1.302095 |
| C27 | C29 | 1.496877 |
| O28 | H33 | 1.016496 |
| C29 | H32 | 1.094934 |
| C29 | H30 | 1.099832 |
| C29 | H31 | 1.099703 |
| C36 | O37 | 1.241599 |
| C36 | C38 | 1.506733 |
| C38 | H41 | 1.095703 |
| C38 | H39 | 1.100154 |
| C38 | H40 | 1.100022 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99136382 | Eh |
| Nuclear Repulsion | 2214.13757143 | Eh |
| Electronic Energy | -3428.12893525 | Eh |
| One Electron Energy | -6117.51503751 | Eh |
| Two Electron Energy | 2689.38610226 | Eh |
| Potential Energy | -2339.00823468 | Eh |
| Kinetic Energy | 1125.01687086 | Eh |
| Virial Ratio | 2.07908725 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.81799 | -23.14240 | -1.32442 |
| y | -11.07117 | 10.14568 | -0.92549 |
| z | 33.89949 | -33.79561 | 0.10388 |
| μ [Debye] | 4.11536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99136382 | Eh |
| Dispersion correction | -0.04698594 | Eh |
| Final Single Point Energy | -1214.04205804 | Eh |
| Nuclear Repulsion | 2214.13757143 | Eh |
| Zero point vibrational energy | 0.31761767 | Eh |
| Total enthalpy | -1213.69475632 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04275608 | Eh |
| Rotational entropy | 0.01651543 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08013311 | Eh |
| Final Gibbs free energy | -1213.77488942 | Eh |
Report data
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