GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-6-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492574 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925742 |
| Fe1 | C23 | 1.725488 |
| Fe1 | P3 | 2.237803 |
| Fe1 | P2 | 2.211409 |
| Fe1 | N5 | 1.941315 |
| Fe1 | O25 | 2.112259 |
| P2 | H22 | 1.425336 |
| P2 | C17 | 1.866122 |
| P2 | H21 | 1.416337 |
| P3 | H19 | 1.426454 |
| P3 | H20 | 1.426186 |
| P3 | C36 | 1.766196 |
| N4 | C9 | 1.442223 |
| N4 | C14 | 1.344585 |
| N5 | C11 | 1.440630 |
| N5 | C15 | 1.327520 |
| H6 | C9 | 1.105359 |
| H7 | C11 | 1.107326 |
| H8 | C9 | 1.106647 |
| C9 | C11 | 1.534594 |
| H10 | C11 | 1.109956 |
| H12 | C14 | 1.105413 |
| H13 | C15 | 1.102577 |
| C14 | C17 | 1.524811 |
| C14 | H29 | 1.295389 |
| C15 | C36 | 1.382219 |
| H16 | C17 | 1.100928 |
| C17 | H18 | 1.099319 |
| C23 | O24 | 1.149217 |
| O25 | C26 | 1.278905 |
| C26 | C28 | 1.510588 |
| C26 | C27 | 1.516654 |
| C26 | H29 | 1.439183 |
| C27 | H31 | 1.103833 |
| C27 | H32 | 1.099586 |
| C27 | H30 | 1.098531 |
| C28 | H33 | 1.095689 |
| C28 | H34 | 1.099369 |
| C28 | H35 | 1.103021 |
| C36 | H37 | 1.089272 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37444267 | Eh |
| Nuclear Repulsion | 2219.90211714 | Eh |
| Electronic Energy | -4817.27655980 | Eh |
| One Electron Energy | -8000.39466706 | Eh |
| Two Electron Energy | 3183.11810726 | Eh |
| Potential Energy | -5184.02988861 | Eh |
| Kinetic Energy | 2586.65544595 | Eh |
| Virial Ratio | 2.00414396 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.82307 | 20.08942 | -1.73364 |
| y | -12.11426 | 12.52584 | 0.41157 |
| z | 1.73073 | -1.70684 | 0.02390 |
| μ [Debye] | 4.52945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37444267 | Eh |
| Dispersion correction | -0.05177864 | Eh |
| Final Single Point Energy | -2597.4272345 | Eh |
| Nuclear Repulsion | 2219.90211714 | Eh |
| Zero point vibrational energy | 0.29027421 | Eh |
| Total enthalpy | -2597.11622611 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02798236 | Eh |
| Rotational entropy | 0.01566184 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06415426 | Eh |
| Final Gibbs free energy | -2597.18038037 | Eh |
Report data
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