GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-28-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472340 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.390990 |
| C1 | H11 | 1.092926 |
| C1 | C6 | 1.399725 |
| C2 | C3 | 1.403730 |
| C2 | H12 | 1.093593 |
| C3 | N17 | 1.372505 |
| C3 | C4 | 1.413886 |
| C4 | C5 | 1.403201 |
| C4 | Pd7 | 2.117366 |
| C5 | C6 | 1.394432 |
| C5 | H9 | 1.093911 |
| C6 | H10 | 1.092078 |
| Pd7 | I29 | 2.668432 |
| Pd7 | N20 | 2.133542 |
| Pd7 | P13 | 2.280381 |
| C8 | N20 | 1.332471 |
| C8 | C19 | 1.519011 |
| C8 | H28 | 1.099102 |
| P13 | C16 | 1.824766 |
| P13 | C15 | 1.826022 |
| P13 | C14 | 1.824003 |
| C14 | H34 | 1.099472 |
| C14 | H33 | 1.099670 |
| C14 | H35 | 1.100849 |
| C15 | H30 | 1.098786 |
| C15 | H31 | 1.100725 |
| C15 | H32 | 1.098783 |
| C16 | H36 | 1.100884 |
| C16 | H38 | 1.099534 |
| C16 | H37 | 1.098740 |
| N17 | C19 | 1.447407 |
| N17 | H18 | 1.009284 |
| C19 | H27 | 1.103255 |
| C19 | H26 | 1.104617 |
| N20 | O21 | 1.372079 |
| O21 | C22 | 1.409657 |
| C22 | H23 | 1.102381 |
| C22 | H25 | 1.101894 |
| C22 | H24 | 1.097791 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.50649222 | Eh |
| Nuclear Repulsion | 2061.69169891 | Eh |
| Electronic Energy | -3481.19819114 | Eh |
| One Electron Energy | -6208.00599107 | Eh |
| Two Electron Energy | 2726.80779993 | Eh |
| Potential Energy | -2567.12982700 | Eh |
| Kinetic Energy | 1147.62333478 | Eh |
| Virial Ratio | 2.23690975 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.60165 | -158.33983 | 2.26182 |
| y | 136.63445 | -135.37923 | 1.25522 |
| z | -28.30777 | 28.52017 | 0.21240 |
| μ [Debye] | 6.59719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.50649222 | Eh |
| Dispersion correction | -0.05578955 | Eh |
| Final Single Point Energy | -1419.57933233 | Eh |
| Nuclear Repulsion | 2061.69169891 | Eh |
| Zero point vibrational energy | 0.30594321 | Eh |
| Total enthalpy | -1419.23545708 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03405205 | Eh |
| Rotational entropy | 0.01642463 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07154744 | Eh |
| Final Gibbs free energy | -1419.30353831 | Eh |
Report data
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