GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-14-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472518 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.216980 |
| C1 | C9 | 1.498219 |
| C1 | N3 | 1.359022 |
| N3 | O4 | 1.377840 |
| N3 | Pd20 | 1.975996 |
| O4 | C5 | 1.421853 |
| C5 | H8 | 1.098246 |
| C5 | H6 | 1.101919 |
| C5 | H7 | 1.099094 |
| C9 | C14 | 1.409275 |
| C9 | C10 | 1.388867 |
| C10 | H15 | 1.092608 |
| C10 | C11 | 1.395078 |
| C11 | C12 | 1.397697 |
| C11 | H16 | 1.092879 |
| C12 | H17 | 1.092573 |
| C12 | C13 | 1.392737 |
| C13 | H18 | 1.091869 |
| C13 | C14 | 1.404333 |
| C14 | H19 | 1.288266 |
| C14 | Pd20 | 2.074099 |
| H19 | Pd20 | 1.932788 |
| Pd20 | O28 | 2.115069 |
| Pd20 | O21 | 2.027765 |
| O21 | C22 | 1.274158 |
| C22 | C23 | 1.509798 |
| C22 | O27 | 1.241864 |
| C23 | H26 | 1.096342 |
| C23 | H24 | 1.100674 |
| C23 | H25 | 1.098277 |
| O28 | C29 | 1.231592 |
| C29 | O30 | 1.295249 |
| C29 | C31 | 1.495046 |
| O30 | H35 | 1.015541 |
| C31 | H34 | 1.100687 |
| C31 | H32 | 1.094796 |
| C31 | H33 | 1.098672 |
| O36 | H37 | 1.022116 |
| O36 | C38 | 1.404829 |
| C38 | H41 | 1.105105 |
| C38 | H40 | 1.102571 |
| C38 | H39 | 1.099640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01387464 | Eh |
| Nuclear Repulsion | 2249.22707819 | Eh |
| Electronic Energy | -3463.24095283 | Eh |
| One Electron Energy | -6187.31905753 | Eh |
| Two Electron Energy | 2724.07810470 | Eh |
| Potential Energy | -2338.81081424 | Eh |
| Kinetic Energy | 1124.79693960 | Eh |
| Virial Ratio | 2.07931826 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.17747 | 30.58729 | 0.40982 |
| y | -5.24517 | 6.12867 | 0.88350 |
| z | 20.05716 | -20.05405 | 0.00311 |
| μ [Debye] | 2.47554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01387464 | Eh |
| Dispersion correction | -0.04712904 | Eh |
| Final Single Point Energy | -1214.06539734 | Eh |
| Nuclear Repulsion | 2249.22707819 | Eh |
| Zero point vibrational energy | 0.31538494 | Eh |
| Total enthalpy | -1213.71996603 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04067478 | Eh |
| Rotational entropy | 0.01644926 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07798564 | Eh |
| Final Gibbs free energy | -1213.79795167 | Eh |
Report data
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