GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-13-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472478 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Pd19 | 1.892288 |
| C1 | C6 | 1.411512 |
| C1 | C2 | 1.420970 |
| C2 | C3 | 1.413376 |
| C2 | C11 | 1.506106 |
| C3 | H7 | 1.092843 |
| C3 | C4 | 1.381920 |
| C4 | C5 | 1.408121 |
| C4 | H8 | 1.091766 |
| C5 | C6 | 1.384779 |
| C5 | H9 | 1.093314 |
| C6 | H10 | 1.092555 |
| C11 | O12 | 1.211663 |
| C11 | N13 | 1.375022 |
| N13 | O14 | 1.365906 |
| N13 | H34 | 1.023157 |
| O14 | C15 | 1.411668 |
| C15 | H18 | 1.101258 |
| C15 | H17 | 1.098253 |
| C15 | H16 | 1.103911 |
| Pd19 | O26 | 2.222933 |
| Pd19 | O25 | 2.168136 |
| O20 | C21 | 1.408514 |
| O20 | H35 | 1.048829 |
| C21 | H23 | 1.103073 |
| C21 | H24 | 1.099458 |
| C21 | H22 | 1.101322 |
| O25 | C36 | 1.275492 |
| O26 | C27 | 1.227628 |
| C27 | O28 | 1.302124 |
| C27 | C29 | 1.496908 |
| O28 | H33 | 1.016436 |
| C29 | H32 | 1.094970 |
| C29 | H30 | 1.100219 |
| C29 | H31 | 1.099281 |
| C36 | C38 | 1.506641 |
| C36 | O37 | 1.242074 |
| C38 | H39 | 1.099988 |
| C38 | H41 | 1.095697 |
| C38 | H40 | 1.100196 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99502942 | Eh |
| Nuclear Repulsion | 2220.97305939 | Eh |
| Electronic Energy | -3434.96808881 | Eh |
| One Electron Energy | -6131.23293651 | Eh |
| Two Electron Energy | 2696.26484770 | Eh |
| Potential Energy | -2338.97439650 | Eh |
| Kinetic Energy | 1124.97936708 | Eh |
| Virial Ratio | 2.07912648 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.62516 | -22.95806 | -1.33289 |
| y | -11.51313 | 10.58234 | -0.93079 |
| z | 33.77056 | -33.67812 | 0.09244 |
| μ [Debye] | 4.13893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99502942 | Eh |
| Dispersion correction | -0.04702248 | Eh |
| Final Single Point Energy | -1214.0420519 | Eh |
| Nuclear Repulsion | 2220.97305939 | Eh |
| Zero point vibrational energy | 0.3178049 | Eh |
| Total enthalpy | -1213.69734597 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04330986 | Eh |
| Rotational entropy | 0.01650225 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08067371 | Eh |
| Final Gibbs free energy | -1213.77801968 | Eh |
Report data
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