GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-13-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501358 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C13H19NO7Pd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Pd19 | 1.891123 |
| C1 | C6 | 1.411018 |
| C1 | C2 | 1.420830 |
| C2 | C3 | 1.413751 |
| C2 | C11 | 1.506557 |
| C3 | H7 | 1.092842 |
| C3 | C4 | 1.381786 |
| C4 | H8 | 1.091759 |
| C4 | C5 | 1.408212 |
| C5 | H9 | 1.093313 |
| C5 | C6 | 1.384811 |
| C6 | H10 | 1.092549 |
| C11 | O12 | 1.211699 |
| C11 | N13 | 1.374501 |
| N13 | O14 | 1.365881 |
| N13 | H34 | 1.023256 |
| O14 | C15 | 1.411653 |
| C15 | H18 | 1.101248 |
| C15 | H17 | 1.098266 |
| C15 | H16 | 1.103915 |
| Pd19 | O26 | 2.221872 |
| Pd19 | O25 | 2.165401 |
| O20 | C21 | 1.408200 |
| O20 | H35 | 1.046738 |
| C21 | H23 | 1.103194 |
| C21 | H24 | 1.099456 |
| C21 | H22 | 1.101336 |
| O25 | C36 | 1.276018 |
| O26 | C27 | 1.227678 |
| C27 | O28 | 1.302103 |
| C27 | C29 | 1.496877 |
| O28 | H33 | 1.016492 |
| C29 | H32 | 1.094935 |
| C29 | H30 | 1.099811 |
| C29 | H31 | 1.099722 |
| C36 | C38 | 1.506733 |
| C36 | O37 | 1.241612 |
| C38 | H39 | 1.100159 |
| C38 | H41 | 1.095704 |
| C38 | H40 | 1.100017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99507096 | Eh |
| Nuclear Repulsion | 2220.51089186 | Eh |
| Electronic Energy | -3434.50596283 | Eh |
| One Electron Energy | -6130.30440858 | Eh |
| Two Electron Energy | 2695.79844576 | Eh |
| Potential Energy | -2338.97119324 | Eh |
| Kinetic Energy | 1124.97612227 | Eh |
| Virial Ratio | 2.07912963 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
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 | -1213.99507096 | Eh |
| Dispersion correction | -0.04698734 | Eh |
| Final Single Point Energy | -1214.0420583 | Eh |
| Nuclear Repulsion | 2220.51089186 | Eh |
| Zero point vibrational energy | 0.31785117 | Eh |
| Total enthalpy | -1213.69730795 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0432976 | Eh |
| Rotational entropy | 0.01650297 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08066216 | Eh |
| Final Gibbs free energy | -1213.77797012 | Eh |
Report data
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