GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-14-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472325 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C13H19NO7Pd |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.216974 |
| C1 | C9 | 1.498257 |
| C1 | N3 | 1.359029 |
| N3 | O4 | 1.377891 |
| N3 | Pd20 | 1.976014 |
| O4 | C5 | 1.421899 |
| C5 | H8 | 1.098244 |
| C5 | H6 | 1.101929 |
| C5 | H7 | 1.099088 |
| C9 | C14 | 1.409258 |
| C9 | C10 | 1.388860 |
| C10 | H15 | 1.092605 |
| C10 | C11 | 1.395085 |
| C11 | C12 | 1.397692 |
| C11 | H16 | 1.092878 |
| C12 | H17 | 1.092573 |
| C12 | C13 | 1.392730 |
| C13 | H18 | 1.091872 |
| C13 | C14 | 1.404351 |
| C14 | H19 | 1.288116 |
| C14 | Pd20 | 2.073978 |
| H19 | Pd20 | 1.933005 |
| Pd20 | O28 | 2.114998 |
| Pd20 | O21 | 2.027544 |
| O21 | C22 | 1.274208 |
| C22 | C23 | 1.509800 |
| C22 | O27 | 1.241903 |
| C23 | H26 | 1.096358 |
| C23 | H24 | 1.100714 |
| C23 | H25 | 1.098232 |
| O28 | C29 | 1.231583 |
| C29 | O30 | 1.295235 |
| C29 | C31 | 1.495058 |
| O30 | H35 | 1.015574 |
| C31 | H34 | 1.100681 |
| C31 | H32 | 1.094805 |
| C31 | H33 | 1.098670 |
| O36 | H37 | 1.022172 |
| O36 | C38 | 1.404851 |
| C38 | H41 | 1.105113 |
| C38 | H40 | 1.102569 |
| C38 | H39 | 1.099635 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01339530 | Eh |
| Nuclear Repulsion | 2207.50094889 | Eh |
| Electronic Energy | -3421.51434419 | Eh |
| One Electron Energy | -6104.33363102 | Eh |
| Two Electron Energy | 2682.81928683 | Eh |
| Potential Energy | -2338.32962063 | Eh |
| Kinetic Energy | 1124.31622533 | Eh |
| Virial Ratio | 2.07977931 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.19924 | 30.60764 | 0.40839 |
| y | -5.04766 | 5.93456 | 0.88690 |
| z | 20.12049 | -20.12198 | -0.00149 |
| μ [Debye] | 2.48183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.0133953 | Eh |
| Dispersion correction | -0.04713154 | Eh |
| Final Single Point Energy | -1214.06539727 | Eh |
| Nuclear Repulsion | 2207.50094889 | Eh |
| Zero point vibrational energy | 0.31470835 | Eh |
| Total enthalpy | -1213.72346257 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04311606 | Eh |
| Rotational entropy | 0.01646798 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.08044563 | Eh |
| Final Gibbs free energy | -1213.79591928 | Eh |
Report data
This HTML file
