GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-14-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472809 |
| 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 | 1.216972 |
| C1 | C9 | 1.498281 |
| C1 | N3 | 1.359056 |
| N3 | O4 | 1.377927 |
| N3 | Pd20 | 1.976105 |
| O4 | C5 | 1.421963 |
| C5 | H8 | 1.098237 |
| C5 | H6 | 1.101927 |
| C5 | H7 | 1.099083 |
| C9 | C14 | 1.409244 |
| C9 | C10 | 1.388860 |
| C10 | H15 | 1.092600 |
| C10 | C11 | 1.395100 |
| C11 | C12 | 1.397694 |
| C11 | H16 | 1.092878 |
| C12 | H17 | 1.092573 |
| C12 | C13 | 1.392725 |
| C13 | H18 | 1.091869 |
| C13 | C14 | 1.404335 |
| C14 | H19 | 1.287658 |
| C14 | Pd20 | 2.073872 |
| H19 | Pd20 | 1.932174 |
| Pd20 | O28 | 2.114988 |
| Pd20 | O21 | 2.027467 |
| O21 | C22 | 1.274253 |
| C22 | C23 | 1.509791 |
| C22 | O27 | 1.241889 |
| C23 | H26 | 1.096431 |
| C23 | H24 | 1.100806 |
| C23 | H25 | 1.098079 |
| O28 | C29 | 1.231622 |
| C29 | O30 | 1.295165 |
| C29 | C31 | 1.495058 |
| O30 | H35 | 1.015650 |
| C31 | H34 | 1.100829 |
| C31 | H32 | 1.094863 |
| C31 | H33 | 1.098465 |
| O36 | H37 | 1.022112 |
| O36 | C38 | 1.404840 |
| C38 | H41 | 1.105092 |
| C38 | H40 | 1.102586 |
| C38 | H39 | 1.099647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1213.97353913 | Eh |
| Nuclear Repulsion | 2236.89615507 | Eh |
| Electronic Energy | -3450.86969419 | Eh |
| One Electron Energy | -6162.54836743 | Eh |
| Two Electron Energy | 2711.67867324 | Eh |
| Potential Energy | -2338.51273914 | Eh |
| Kinetic Energy | 1124.53920001 | Eh |
| Virial Ratio | 2.07952977 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.32259 | 30.72891 | 0.40631 |
| y | -4.94363 | 5.83406 | 0.89043 |
| z | 20.01607 | -20.02193 | -0.00587 |
| μ [Debye] | 2.48783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1213.97353913 | Eh |
| Dispersion correction | -0.04713518 | Eh |
| Final Single Point Energy | -1214.06539528 | Eh |
| Nuclear Repulsion | 2236.89615507 | Eh |
| Zero point vibrational energy | 0.3082702 | Eh |
| Total enthalpy | -1213.68930024 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03725006 | Eh |
| Rotational entropy | 0.01646738 | Eh |
| Translational entropy | 0.0208616 | Eh |
| Final entropy | 0.07457904 | Eh |
| Final Gibbs free energy | -1213.76387927 | Eh |
Report data
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