GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-28-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492551 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391038 |
| C1 | H11 | 1.092929 |
| C1 | C6 | 1.399618 |
| C2 | C3 | 1.403735 |
| C2 | H12 | 1.093606 |
| C3 | N17 | 1.372603 |
| C3 | C4 | 1.413937 |
| C4 | C5 | 1.403116 |
| C4 | Pd7 | 2.117276 |
| C5 | C6 | 1.394470 |
| C5 | H9 | 1.093899 |
| C6 | H10 | 1.092087 |
| Pd7 | I29 | 2.668434 |
| Pd7 | N20 | 2.134510 |
| Pd7 | P13 | 2.279596 |
| C8 | N20 | 1.332025 |
| C8 | C19 | 1.518875 |
| C8 | H28 | 1.099077 |
| P13 | C16 | 1.824781 |
| P13 | C15 | 1.825904 |
| P13 | C14 | 1.824035 |
| C14 | H34 | 1.099453 |
| C14 | H33 | 1.099651 |
| C14 | H35 | 1.100852 |
| C15 | H30 | 1.098815 |
| C15 | H31 | 1.100705 |
| C15 | H32 | 1.098760 |
| C16 | H36 | 1.100893 |
| C16 | H38 | 1.099536 |
| C16 | H37 | 1.098822 |
| N17 | C19 | 1.447433 |
| N17 | H18 | 1.009289 |
| C19 | H27 | 1.103280 |
| C19 | H26 | 1.104610 |
| N20 | O21 | 1.371912 |
| O21 | C22 | 1.409706 |
| C22 | H23 | 1.102363 |
| C22 | H25 | 1.101888 |
| C22 | H24 | 1.097782 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.51922451 | Eh |
| Nuclear Repulsion | 2097.02428429 | Eh |
| Electronic Energy | -3516.54350880 | Eh |
| One Electron Energy | -6278.63623536 | Eh |
| Two Electron Energy | 2762.09272656 | Eh |
| Potential Energy | -2567.23934726 | Eh |
| Kinetic Energy | 1147.72012274 | Eh |
| Virial Ratio | 2.23681653 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.06515 | -157.81829 | 2.24686 |
| y | 137.01614 | -135.75940 | 1.25674 |
| z | -27.93111 | 28.14993 | 0.21882 |
| μ [Debye] | 6.56733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.51922451 | Eh |
| Dispersion correction | -0.05576594 | Eh |
| Final Single Point Energy | -1419.57932693 | Eh |
| Nuclear Repulsion | 2097.02428429 | Eh |
| Zero point vibrational energy | 0.30507127 | Eh |
| Total enthalpy | -1419.24659307 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03523676 | Eh |
| Rotational entropy | 0.01641926 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.07272678 | Eh |
| Final Gibbs free energy | -1419.31931985 | Eh |
Report data
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