GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-13-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472730 |
| 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 | 1.410944 |
| C1 | C2 | 1.421256 |
| C1 | Pd19 | 1.891385 |
| C2 | C3 | 1.413821 |
| C2 | C11 | 1.506527 |
| C3 | H7 | 1.093049 |
| C3 | C4 | 1.381522 |
| C4 | H8 | 1.091774 |
| C4 | C5 | 1.408408 |
| C5 | H9 | 1.093363 |
| C5 | C6 | 1.384680 |
| C6 | H10 | 1.092650 |
| C11 | O12 | 1.211672 |
| C11 | N13 | 1.375007 |
| N13 | O14 | 1.365466 |
| N13 | H34 | 1.023181 |
| O14 | C15 | 1.411943 |
| C15 | H16 | 1.103752 |
| C15 | H18 | 1.101375 |
| C15 | H17 | 1.098043 |
| Pd19 | O26 | 2.221764 |
| Pd19 | O25 | 2.162905 |
| O20 | C21 | 1.408336 |
| O20 | H35 | 1.046562 |
| C21 | H23 | 1.103107 |
| C21 | H24 | 1.099412 |
| C21 | H22 | 1.101254 |
| O25 | C36 | 1.276184 |
| O26 | C27 | 1.227613 |
| C27 | O28 | 1.302086 |
| C27 | C29 | 1.497088 |
| O28 | H33 | 1.016431 |
| C29 | H32 | 1.094702 |
| C29 | H30 | 1.099960 |
| C29 | H31 | 1.099914 |
| C36 | O37 | 1.241407 |
| C36 | C38 | 1.506796 |
| C38 | H41 | 1.095695 |
| C38 | H39 | 1.100118 |
| C38 | H40 | 1.100174 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99502329 | Eh |
| Nuclear Repulsion | 2222.23078987 | Eh |
| Electronic Energy | -3436.22581317 | Eh |
| One Electron Energy | -6133.73976653 | Eh |
| Two Electron Energy | 2697.51395337 | Eh |
| Potential Energy | -2338.96781342 | Eh |
| Kinetic Energy | 1124.97279013 | Eh |
| Virial Ratio | 2.07913279 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.16515 | -22.47313 | -1.30798 |
| y | -10.32792 | 9.41816 | -0.90976 |
| z | 34.89761 | -34.78684 | 0.11078 |
| μ [Debye] | 4.05952 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99502329 | Eh |
| Dispersion correction | -0.04701535 | Eh |
| Final Single Point Energy | -1214.04203864 | Eh |
| Nuclear Repulsion | 2222.23078987 | Eh |
| Zero point vibrational energy | 0.31784866 | Eh |
| Total enthalpy | -1213.69730177 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04325011 | Eh |
| Rotational entropy | 0.01649862 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08061032 | Eh |
| Final Gibbs free energy | -1213.7779121 | Eh |
Report data
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