GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-28-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501344 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391019 |
| C1 | H11 | 1.092928 |
| C1 | C6 | 1.399661 |
| C2 | C3 | 1.403731 |
| C2 | H12 | 1.093601 |
| C3 | N17 | 1.372581 |
| C3 | C4 | 1.413913 |
| C4 | C5 | 1.403145 |
| C4 | Pd7 | 2.117335 |
| C5 | C6 | 1.394469 |
| C5 | H9 | 1.093910 |
| C6 | H10 | 1.092084 |
| Pd7 | I29 | 2.668251 |
| Pd7 | N20 | 2.134593 |
| Pd7 | P13 | 2.279512 |
| C8 | N20 | 1.332054 |
| C8 | C19 | 1.518878 |
| C8 | H28 | 1.099079 |
| P13 | C16 | 1.824724 |
| P13 | C15 | 1.825945 |
| P13 | C14 | 1.823996 |
| C14 | H34 | 1.099479 |
| C14 | H33 | 1.099659 |
| C14 | H35 | 1.100851 |
| C15 | H30 | 1.098805 |
| C15 | H31 | 1.100718 |
| C15 | H32 | 1.098787 |
| C16 | H36 | 1.100888 |
| C16 | H38 | 1.099533 |
| C16 | H37 | 1.098780 |
| N17 | C19 | 1.447420 |
| N17 | H18 | 1.009290 |
| C19 | H27 | 1.103275 |
| C19 | H26 | 1.104610 |
| N20 | O21 | 1.371969 |
| O21 | C22 | 1.409704 |
| C22 | H23 | 1.102376 |
| C22 | H25 | 1.101869 |
| C22 | H24 | 1.097787 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.51993593 | Eh |
| Nuclear Repulsion | 2099.14422244 | Eh |
| Electronic Energy | -3518.66415837 | Eh |
| One Electron Energy | -6282.87063685 | Eh |
| Two Electron Energy | 2764.20647848 | Eh |
| Potential Energy | -2567.25854772 | Eh |
| Kinetic Energy | 1147.73861178 | Eh |
| Virial Ratio | 2.23679723 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.27652 | -158.02475 | 2.25177 |
| y | 136.81860 | -135.55986 | 1.25875 |
| z | -28.63679 | 28.84866 | 0.21187 |
| μ [Debye] | 6.57918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.51993593 | Eh |
| Dispersion correction | -0.05577753 | Eh |
| Final Single Point Energy | -1419.57933216 | Eh |
| Nuclear Repulsion | 2099.14422244 | Eh |
| Zero point vibrational energy | 0.30500315 | Eh |
| Total enthalpy | -1419.24830856 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03361087 | Eh |
| Rotational entropy | 0.01641556 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07109719 | Eh |
| Final Gibbs free energy | -1419.31940576 | Eh |
Report data
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