GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-13-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472670 |
| 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 | C6 | 1.410530 |
| C1 | C2 | 1.421117 |
| C1 | Pd19 | 1.891412 |
| C2 | C3 | 1.413888 |
| C2 | C11 | 1.506528 |
| C3 | H7 | 1.092841 |
| C3 | C4 | 1.381806 |
| C4 | H8 | 1.091517 |
| C4 | C5 | 1.408373 |
| C5 | H9 | 1.093253 |
| C5 | C6 | 1.384706 |
| C6 | H10 | 1.092525 |
| C11 | O12 | 1.211482 |
| C11 | N13 | 1.374865 |
| N13 | O14 | 1.365558 |
| N13 | H34 | 1.023198 |
| O14 | C15 | 1.411587 |
| C15 | H16 | 1.103934 |
| C15 | H18 | 1.101296 |
| C15 | H17 | 1.098170 |
| Pd19 | O26 | 2.219623 |
| Pd19 | O25 | 2.163526 |
| O20 | C21 | 1.408066 |
| O20 | H35 | 1.046480 |
| C21 | H23 | 1.103096 |
| C21 | H24 | 1.099337 |
| C21 | H22 | 1.101329 |
| O25 | C36 | 1.275943 |
| O26 | C27 | 1.227616 |
| C27 | O28 | 1.302097 |
| C27 | C29 | 1.496858 |
| O28 | H33 | 1.016153 |
| C29 | H32 | 1.095113 |
| C29 | H30 | 1.100233 |
| C29 | H31 | 1.099226 |
| C36 | C38 | 1.506776 |
| C36 | O37 | 1.241568 |
| C38 | H39 | 1.099609 |
| C38 | H41 | 1.095750 |
| C38 | H40 | 1.100577 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99499185 | Eh |
| Nuclear Repulsion | 2222.61323782 | Eh |
| Electronic Energy | -3436.60822966 | Eh |
| One Electron Energy | -6134.50557967 | Eh |
| Two Electron Energy | 2697.89735000 | Eh |
| Potential Energy | -2338.97040175 | Eh |
| Kinetic Energy | 1124.97540990 | Eh |
| Virial Ratio | 2.07913025 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.23795 | -22.56036 | -1.32241 |
| y | -10.75161 | 9.81257 | -0.93904 |
| z | 33.70527 | -33.61113 | 0.09414 |
| μ [Debye] | 4.12948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99499185 | Eh |
| Dispersion correction | -0.04703665 | Eh |
| Final Single Point Energy | -1214.0420285 | Eh |
| Nuclear Repulsion | 2222.61323782 | Eh |
| Zero point vibrational energy | 0.31784985 | Eh |
| Total enthalpy | -1213.69726845 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04332167 | Eh |
| Rotational entropy | 0.01649767 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08068095 | Eh |
| Final Gibbs free energy | -1213.77794939 | Eh |
Report data
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