GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-13-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492520 |
| 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 | 1.891115 |
| C1 | C6 | 1.411009 |
| C1 | C2 | 1.420837 |
| C2 | C3 | 1.413741 |
| C2 | C11 | 1.506557 |
| C3 | H7 | 1.092841 |
| C3 | C4 | 1.381791 |
| C4 | H8 | 1.091759 |
| C4 | C5 | 1.408206 |
| C5 | H9 | 1.093312 |
| C5 | C6 | 1.384816 |
| C6 | H10 | 1.092548 |
| C11 | O12 | 1.211697 |
| C11 | N13 | 1.374494 |
| N13 | O14 | 1.365881 |
| N13 | H34 | 1.023263 |
| O14 | C15 | 1.411653 |
| C15 | H18 | 1.101248 |
| C15 | H17 | 1.098266 |
| C15 | H16 | 1.103916 |
| Pd19 | O26 | 2.221891 |
| Pd19 | O25 | 2.165490 |
| O20 | C21 | 1.408182 |
| O20 | H35 | 1.046812 |
| C21 | H23 | 1.103189 |
| C21 | H24 | 1.099456 |
| C21 | H22 | 1.101342 |
| O25 | C36 | 1.275988 |
| O26 | C27 | 1.227679 |
| C27 | O28 | 1.302093 |
| C27 | C29 | 1.496879 |
| O28 | H33 | 1.016500 |
| C29 | H32 | 1.094933 |
| C29 | H30 | 1.099833 |
| C29 | H31 | 1.099702 |
| C36 | C38 | 1.506735 |
| C36 | O37 | 1.241618 |
| C38 | H39 | 1.100157 |
| C38 | H41 | 1.095706 |
| C38 | H40 | 1.100015 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.98972834 | Eh |
| Nuclear Repulsion | 2227.68634710 | Eh |
| Electronic Energy | -3441.67607544 | Eh |
| One Electron Energy | -6144.72971505 | Eh |
| Two Electron Energy | 2703.05363961 | Eh |
| Potential Energy | -2339.04013509 | Eh |
| Kinetic Energy | 1125.05040675 | Eh |
| Virial Ratio | 2.07905363 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.70244 | -23.02723 | -1.32480 |
| y | -11.16680 | 10.24068 | -0.92612 |
| z | 33.93820 | -33.84126 | 0.09694 |
| μ [Debye] | 4.11597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.98972834 | Eh |
| Dispersion correction | -0.04698746 | Eh |
| Final Single Point Energy | -1214.04205831 | Eh |
| Nuclear Repulsion | 2227.6863471 | Eh |
| Zero point vibrational energy | 0.3166856 | Eh |
| Total enthalpy | -1213.69614023 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0378513 | Eh |
| Rotational entropy | 0.01649413 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07520702 | Eh |
| Final Gibbs free energy | -1213.77134725 | Eh |
Report data
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