GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-13-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472568 |
| 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 | 1.410986 |
| C1 | Pd19 | 1.891106 |
| C1 | C2 | 1.420821 |
| C2 | C11 | 1.506606 |
| C2 | C3 | 1.413833 |
| C3 | C4 | 1.381760 |
| C3 | H7 | 1.092844 |
| C4 | H8 | 1.091760 |
| C4 | C5 | 1.408213 |
| C5 | C6 | 1.384779 |
| C5 | H9 | 1.093317 |
| C6 | H10 | 1.092545 |
| C11 | N13 | 1.374416 |
| C11 | O12 | 1.211721 |
| N13 | O14 | 1.365930 |
| N13 | H34 | 1.023284 |
| O14 | C15 | 1.411596 |
| C15 | H17 | 1.098270 |
| C15 | H18 | 1.101239 |
| C15 | H16 | 1.103910 |
| Pd19 | O26 | 2.222307 |
| Pd19 | O25 | 2.165345 |
| O20 | C21 | 1.408175 |
| O20 | H35 | 1.046626 |
| C21 | H23 | 1.103219 |
| C21 | H24 | 1.099458 |
| C21 | H22 | 1.101340 |
| O25 | C36 | 1.276015 |
| O26 | C27 | 1.227644 |
| C27 | O28 | 1.302105 |
| C27 | C29 | 1.496860 |
| O28 | H33 | 1.016441 |
| C29 | H32 | 1.094934 |
| C29 | H30 | 1.099774 |
| C29 | H31 | 1.099755 |
| C36 | O37 | 1.241568 |
| C36 | C38 | 1.506752 |
| C38 | H41 | 1.095705 |
| C38 | H39 | 1.100125 |
| C38 | H40 | 1.100043 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99508842 | Eh |
| Nuclear Repulsion | 2220.06774407 | Eh |
| Electronic Energy | -3434.06283249 | Eh |
| One Electron Energy | -6129.41804817 | Eh |
| Two Electron Energy | 2695.35521568 | Eh |
| Potential Energy | -2338.97044602 | Eh |
| Kinetic Energy | 1124.97535760 | Eh |
| Virial Ratio | 2.07913038 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.94650 | -24.25557 | -1.30907 |
| y | -10.62727 | 9.68703 | -0.94024 |
| z | 33.40048 | -33.25410 | 0.14638 |
| μ [Debye] | 4.11358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99508842 | Eh |
| Dispersion correction | -0.04697058 | Eh |
| Final Single Point Energy | -1214.042059 | Eh |
| Nuclear Repulsion | 2220.06774407 | Eh |
| Zero point vibrational energy | 0.31785839 | Eh |
| Total enthalpy | -1213.69730136 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04329781 | Eh |
| Rotational entropy | 0.01650389 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.0806633 | Eh |
| Final Gibbs free energy | -1213.77796465 | Eh |
Report data
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