GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-28-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472532 |
| 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 | 1.391016 |
| C1 | H11 | 1.092924 |
| C1 | C6 | 1.399701 |
| C2 | C3 | 1.403650 |
| C2 | H12 | 1.093595 |
| C3 | N17 | 1.372742 |
| C3 | C4 | 1.413770 |
| C4 | C5 | 1.403076 |
| C4 | Pd7 | 2.116653 |
| C5 | C6 | 1.394510 |
| C5 | H9 | 1.093941 |
| C6 | H10 | 1.092078 |
| Pd7 | I29 | 2.668365 |
| Pd7 | N20 | 2.136610 |
| Pd7 | P13 | 2.277987 |
| C8 | N20 | 1.331832 |
| C8 | C19 | 1.518708 |
| C8 | H28 | 1.099055 |
| P13 | C15 | 1.825971 |
| P13 | C16 | 1.824524 |
| P13 | C14 | 1.823881 |
| C14 | H34 | 1.099505 |
| C14 | H35 | 1.100856 |
| C14 | H33 | 1.099672 |
| C15 | H30 | 1.098895 |
| C15 | H32 | 1.098829 |
| C15 | H31 | 1.100746 |
| C16 | H36 | 1.100892 |
| C16 | H38 | 1.099507 |
| C16 | H37 | 1.098811 |
| N17 | C19 | 1.447340 |
| N17 | H18 | 1.009296 |
| C19 | H27 | 1.103290 |
| C19 | H26 | 1.104625 |
| N20 | O21 | 1.372165 |
| O21 | C22 | 1.409673 |
| C22 | H23 | 1.102417 |
| C22 | H25 | 1.101741 |
| C22 | H24 | 1.097807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52339391 | Eh |
| Nuclear Repulsion | 2102.93793101 | Eh |
| Electronic Energy | -3522.46132492 | Eh |
| One Electron Energy | -6290.55492640 | Eh |
| Two Electron Energy | 2768.09360148 | Eh |
| Potential Energy | -2567.26553299 | Eh |
| Kinetic Energy | 1147.74213908 | Eh |
| Virial Ratio | 2.23679644 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.58468 | -158.32146 | 2.26323 |
| y | 137.06776 | -135.80644 | 1.26132 |
| z | -25.88286 | 26.13166 | 0.24880 |
| μ [Debye] | 6.61602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52339391 | Eh |
| Dispersion correction | -0.05577699 | Eh |
| Final Single Point Energy | -1419.5793002 | Eh |
| Nuclear Repulsion | 2102.93793101 | Eh |
| Zero point vibrational energy | 0.30573419 | Eh |
| Total enthalpy | -1419.25067868 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03396414 | Eh |
| Rotational entropy | 0.01641053 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07144543 | Eh |
| Final Gibbs free energy | -1419.32212411 | Eh |
Report data
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