GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-14-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492538 |
| 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 | O2 | 1.216975 |
| C1 | C9 | 1.498297 |
| C1 | N3 | 1.359054 |
| N3 | O4 | 1.377937 |
| N3 | Pd20 | 1.976095 |
| O4 | C5 | 1.421977 |
| C5 | H8 | 1.098239 |
| C5 | H6 | 1.101927 |
| C5 | H7 | 1.099083 |
| C9 | C14 | 1.409252 |
| C9 | C10 | 1.388866 |
| C10 | H15 | 1.092602 |
| C10 | C11 | 1.395099 |
| C11 | C12 | 1.397704 |
| C11 | H16 | 1.092879 |
| C12 | H17 | 1.092572 |
| C12 | C13 | 1.392716 |
| C13 | H18 | 1.091871 |
| C13 | C14 | 1.404329 |
| C14 | H19 | 1.288517 |
| C14 | Pd20 | 2.073871 |
| H19 | Pd20 | 1.932677 |
| Pd20 | O28 | 2.114994 |
| Pd20 | O21 | 2.027418 |
| O21 | C22 | 1.274244 |
| C22 | C23 | 1.509777 |
| C22 | O27 | 1.241904 |
| C23 | H26 | 1.096400 |
| C23 | H24 | 1.100794 |
| C23 | H25 | 1.098119 |
| O28 | C29 | 1.231592 |
| C29 | O30 | 1.295204 |
| C29 | C31 | 1.495062 |
| O30 | H35 | 1.015631 |
| C31 | H34 | 1.100682 |
| C31 | H32 | 1.094808 |
| C31 | H33 | 1.098666 |
| O36 | H37 | 1.022216 |
| O36 | C38 | 1.404891 |
| C38 | H41 | 1.105029 |
| C38 | H40 | 1.102599 |
| C38 | H39 | 1.099660 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01523001 | Eh |
| Nuclear Repulsion | 2247.38974358 | Eh |
| Electronic Energy | -3461.40497359 | Eh |
| One Electron Energy | -6183.72473213 | Eh |
| Two Electron Energy | 2722.31975854 | Eh |
| Potential Energy | -2338.76007340 | Eh |
| Kinetic Energy | 1124.74484340 | Eh |
| Virial Ratio | 2.07936946 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.25883 | 30.66480 | 0.40596 |
| y | -4.96495 | 5.85603 | 0.89108 |
| z | 20.12088 | -20.12342 | -0.00254 |
| μ [Debye] | 2.48893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01523001 | Eh |
| Dispersion correction | -0.04713612 | Eh |
| Final Single Point Energy | -1214.06539593 | Eh |
| Nuclear Repulsion | 2247.38974358 | Eh |
| Zero point vibrational energy | 0.3136585 | Eh |
| Total enthalpy | -1213.72311965 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04014788 | Eh |
| Rotational entropy | 0.0164557 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07746518 | Eh |
| Final Gibbs free energy | -1213.80058483 | Eh |
Report data
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