GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-14-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472761 |
| 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 | 1.216970 |
| C1 | C9 | 1.498238 |
| C1 | N3 | 1.359019 |
| N3 | O4 | 1.377853 |
| N3 | Pd20 | 1.975930 |
| O4 | C5 | 1.421860 |
| C5 | H8 | 1.098245 |
| C5 | H6 | 1.101920 |
| C5 | H7 | 1.099094 |
| C9 | C14 | 1.409291 |
| C9 | C10 | 1.388861 |
| C10 | H15 | 1.092607 |
| C10 | C11 | 1.395071 |
| C11 | C12 | 1.397695 |
| C11 | H16 | 1.092880 |
| C12 | H17 | 1.092574 |
| C12 | C13 | 1.392734 |
| C13 | H18 | 1.091874 |
| C13 | C14 | 1.404379 |
| C14 | H19 | 1.288063 |
| C14 | Pd20 | 2.074146 |
| H19 | Pd20 | 1.933727 |
| Pd20 | O28 | 2.115104 |
| Pd20 | O21 | 2.027700 |
| O21 | C22 | 1.274131 |
| C22 | C23 | 1.509790 |
| C22 | O27 | 1.241969 |
| C23 | H26 | 1.096364 |
| C23 | H24 | 1.100719 |
| C23 | H25 | 1.098216 |
| O28 | C29 | 1.231599 |
| C29 | O30 | 1.295227 |
| C29 | C31 | 1.495047 |
| O30 | H35 | 1.015550 |
| C31 | H34 | 1.100789 |
| C31 | H32 | 1.094835 |
| C31 | H33 | 1.098531 |
| O36 | H37 | 1.022323 |
| O36 | C38 | 1.404863 |
| C38 | H41 | 1.105108 |
| C38 | H40 | 1.102565 |
| C38 | H39 | 1.099641 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1214.01291971 | Eh |
| Nuclear Repulsion | 2248.60061332 | Eh |
| Electronic Energy | -3462.61353303 | Eh |
| One Electron Energy | -6186.17291561 | Eh |
| Two Electron Energy | 2723.55938258 | Eh |
| Potential Energy | -2338.70929619 | Eh |
| Kinetic Energy | 1124.69637649 | Eh |
| Virial Ratio | 2.07941392 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.29379 | 30.70464 | 0.41084 |
| y | -5.11373 | 5.99746 | 0.88373 |
| z | 19.94881 | -19.94857 | 0.00023 |
| μ [Debye] | 2.47714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1214.01291971 | Eh |
| Dispersion correction | -0.0471315 | Eh |
| Final Single Point Energy | -1214.06539709 | Eh |
| Nuclear Repulsion | 2248.60061332 | Eh |
| Zero point vibrational energy | 0.31330654 | Eh |
| Total enthalpy | -1213.72108092 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04090279 | Eh |
| Rotational entropy | 0.01645203 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07821642 | Eh |
| Final Gibbs free energy | -1213.79929734 | Eh |
Report data
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