GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-13-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472808 |
| 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 | C2 | 1.436818 |
| C1 | C6 | 1.428230 |
| C1 | O20 | 1.705499 |
| C1 | Pd19 | 1.953877 |
| C2 | C11 | 1.469770 |
| C2 | C3 | 1.399966 |
| C3 | H7 | 1.093282 |
| C3 | C4 | 1.386649 |
| C4 | C5 | 1.405937 |
| C4 | H8 | 1.091119 |
| C5 | C6 | 1.384724 |
| C5 | H9 | 1.093864 |
| C6 | H10 | 1.092076 |
| C11 | N13 | 1.448219 |
| C11 | O12 | 1.203182 |
| N13 | O14 | 1.377460 |
| N13 | H34 | 1.024489 |
| N13 | Pd19 | 2.302442 |
| O14 | C15 | 1.411026 |
| C15 | H18 | 1.101898 |
| C15 | H16 | 1.103027 |
| C15 | H17 | 1.097992 |
| Pd19 | O26 | 2.274514 |
| Pd19 | O25 | 2.231091 |
| O20 | C21 | 1.416182 |
| O20 | H35 | 1.155151 |
| C21 | H23 | 1.101646 |
| C21 | H24 | 1.099875 |
| C21 | H22 | 1.099560 |
| O25 | C36 | 1.261526 |
| O26 | C27 | 1.225393 |
| C27 | O28 | 1.305423 |
| C27 | C29 | 1.497172 |
| O28 | H33 | 1.010661 |
| C29 | H30 | 1.100076 |
| C29 | H32 | 1.094958 |
| C29 | H31 | 1.099468 |
| H35 | O37 | 1.254515 |
| C36 | C38 | 1.503313 |
| C36 | O37 | 1.257539 |
| C38 | H39 | 1.099538 |
| C38 | H41 | 1.095628 |
| C38 | H40 | 1.100485 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.94859448 | Eh |
| Nuclear Repulsion | 2220.27835554 | Eh |
| Electronic Energy | -3434.22695002 | Eh |
| One Electron Energy | -6130.04503870 | Eh |
| Two Electron Energy | 2695.81808868 | Eh |
| Potential Energy | -2338.88705300 | Eh |
| Kinetic Energy | 1124.93845852 | Eh |
| Virial Ratio | 2.07912445 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.97955 | -15.67901 | -1.69947 |
| y | -24.22895 | 23.48319 | -0.74576 |
| z | 12.30480 | -12.00879 | 0.29601 |
| μ [Debye] | 4.77694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.94859448 | Eh |
| Dispersion correction | -0.04885127 | Eh |
| Final Single Point Energy | -1214.04088798 | Eh |
| Nuclear Repulsion | 2220.27835554 | Eh |
| Zero point vibrational energy | 0.31301272 | Eh |
| Total enthalpy | -1213.65964682 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03658932 | Eh |
| Rotational entropy | 0.01649686 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07394778 | Eh |
| Final Gibbs free energy | -1213.7335946 | Eh |
Report data
This HTML file
