GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-13-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472760 |
| 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 | C6 | 1.410992 |
| C1 | Pd19 | 1.891132 |
| C1 | C2 | 1.420828 |
| C2 | C11 | 1.506560 |
| C2 | C3 | 1.413834 |
| C3 | C4 | 1.381760 |
| C3 | H7 | 1.092844 |
| C4 | H8 | 1.091759 |
| C4 | C5 | 1.408231 |
| C5 | C6 | 1.384779 |
| C5 | H9 | 1.093317 |
| C6 | H10 | 1.092542 |
| C11 | N13 | 1.374337 |
| C11 | O12 | 1.211719 |
| N13 | O14 | 1.365938 |
| N13 | H34 | 1.023291 |
| O14 | C15 | 1.411590 |
| C15 | H17 | 1.098271 |
| C15 | H18 | 1.101239 |
| C15 | H16 | 1.103908 |
| Pd19 | O26 | 2.222294 |
| Pd19 | O25 | 2.165331 |
| O20 | C21 | 1.408182 |
| O20 | H35 | 1.046599 |
| C21 | H23 | 1.103218 |
| C21 | H24 | 1.099458 |
| C21 | H22 | 1.101340 |
| O25 | C36 | 1.276024 |
| O26 | C27 | 1.227642 |
| C27 | O28 | 1.302114 |
| C27 | C29 | 1.496857 |
| O28 | H33 | 1.016422 |
| C29 | H32 | 1.094933 |
| C29 | H30 | 1.099762 |
| C29 | H31 | 1.099766 |
| C36 | O37 | 1.241578 |
| C36 | C38 | 1.506753 |
| C38 | H41 | 1.095706 |
| C38 | H39 | 1.100119 |
| C38 | H40 | 1.100048 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.99055046 | Eh |
| Nuclear Repulsion | 2237.39459294 | Eh |
| Electronic Energy | -3451.38514340 | Eh |
| One Electron Energy | -6164.16572265 | Eh |
| Two Electron Energy | 2712.78057926 | Eh |
| Potential Energy | -2339.01927163 | Eh |
| Kinetic Energy | 1125.02872117 | Eh |
| Virial Ratio | 2.07907516 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.02323 | -24.33444 | -1.31120 |
| y | -10.71969 | 9.78292 | -0.93677 |
| z | 33.32902 | -33.17870 | 0.15032 |
| μ [Debye] | 4.11378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.99055046 | Eh |
| Dispersion correction | -0.04697051 | Eh |
| Final Single Point Energy | -1214.04205886 | Eh |
| Nuclear Repulsion | 2237.39459294 | Eh |
| Zero point vibrational energy | 0.315764 | Eh |
| Total enthalpy | -1213.69664339 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04090924 | Eh |
| Rotational entropy | 0.01647652 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07824735 | Eh |
| Final Gibbs free energy | -1213.77489075 | Eh |
Report data
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