GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-28-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472793 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391040 |
| C1 | H11 | 1.092929 |
| C1 | C6 | 1.399622 |
| C2 | C3 | 1.403727 |
| C2 | H12 | 1.093607 |
| C3 | N17 | 1.372636 |
| C3 | C4 | 1.413926 |
| C4 | C5 | 1.403118 |
| C4 | Pd7 | 2.117223 |
| C5 | C6 | 1.394471 |
| C5 | H9 | 1.093900 |
| C6 | H10 | 1.092087 |
| Pd7 | I29 | 2.668446 |
| Pd7 | N20 | 2.134527 |
| Pd7 | P13 | 2.279583 |
| C8 | N20 | 1.332026 |
| C8 | C19 | 1.518883 |
| C8 | H28 | 1.099078 |
| P13 | C16 | 1.824775 |
| P13 | C15 | 1.825909 |
| P13 | C14 | 1.824031 |
| C14 | H34 | 1.099454 |
| C14 | H33 | 1.099651 |
| C14 | H35 | 1.100852 |
| C15 | H30 | 1.098814 |
| C15 | H31 | 1.100706 |
| C15 | H32 | 1.098763 |
| C16 | H36 | 1.100892 |
| C16 | H38 | 1.099536 |
| C16 | H37 | 1.098818 |
| N17 | C19 | 1.447472 |
| N17 | H18 | 1.009297 |
| C19 | H27 | 1.103278 |
| C19 | H26 | 1.104604 |
| N20 | O21 | 1.371912 |
| O21 | C22 | 1.409706 |
| C22 | H23 | 1.102365 |
| C22 | H25 | 1.101887 |
| C22 | H24 | 1.097783 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.51760111 | Eh |
| Nuclear Repulsion | 2094.75133167 | Eh |
| Electronic Energy | -3514.26893277 | Eh |
| One Electron Energy | -6274.11040825 | Eh |
| Two Electron Energy | 2759.84147548 | Eh |
| Potential Energy | -2567.22951967 | Eh |
| Kinetic Energy | 1147.71191857 | Eh |
| Virial Ratio | 2.23682396 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.14361 | -157.89600 | 2.24761 |
| y | 136.93931 | -135.68284 | 1.25647 |
| z | -27.95117 | 28.16976 | 0.21858 |
| μ [Debye] | 6.56859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.51760111 | Eh |
| Dispersion correction | -0.055768 | Eh |
| Final Single Point Energy | -1419.57932766 | Eh |
| Nuclear Repulsion | 2094.75133167 | Eh |
| Zero point vibrational energy | 0.30505643 | Eh |
| Total enthalpy | -1419.24512691 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03511872 | Eh |
| Rotational entropy | 0.01642062 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07261011 | Eh |
| Final Gibbs free energy | -1419.31773702 | Eh |
Report data
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