GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-5-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492573 |
| 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 | C23 | 1.742578 |
| Fe1 | P2 | 2.237692 |
| Fe1 | N4 | 1.960444 |
| Fe1 | P3 | 2.233376 |
| Fe1 | N5 | 1.941956 |
| Fe1 | O25 | 2.045442 |
| P2 | H21 | 1.417838 |
| P2 | H22 | 1.424722 |
| P2 | C17 | 1.824324 |
| P3 | C36 | 1.769999 |
| P3 | H20 | 1.426522 |
| P3 | H19 | 1.424563 |
| N4 | C9 | 1.440735 |
| N4 | C14 | 1.286257 |
| N5 | C15 | 1.328988 |
| N5 | C11 | 1.437816 |
| H6 | C9 | 1.104230 |
| H7 | C11 | 1.106641 |
| H8 | C9 | 1.103792 |
| C9 | C11 | 1.530013 |
| H10 | C11 | 1.110504 |
| H12 | C14 | 1.102486 |
| H13 | C15 | 1.102500 |
| C14 | C17 | 1.450070 |
| C15 | C36 | 1.382096 |
| H16 | C17 | 1.094455 |
| C17 | H18 | 1.326060 |
| H18 | O25 | 1.323396 |
| C23 | O24 | 1.147887 |
| O25 | C26 | 1.400369 |
| C26 | H29 | 1.106194 |
| C26 | C28 | 1.522056 |
| C26 | C27 | 1.524441 |
| C27 | H32 | 1.100906 |
| C27 | H31 | 1.102669 |
| C27 | H30 | 1.101279 |
| C28 | H34 | 1.101665 |
| C28 | H35 | 1.101964 |
| C28 | H33 | 1.099427 |
| C36 | H37 | 1.089494 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39216433 | Eh |
| Nuclear Repulsion | 2218.72624537 | Eh |
| Electronic Energy | -4816.11840970 | Eh |
| One Electron Energy | -7997.80613279 | Eh |
| Two Electron Energy | 3181.68772309 | Eh |
| Potential Energy | -5184.00725512 | Eh |
| Kinetic Energy | 2586.61509079 | Eh |
| Virial Ratio | 2.00416648 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.65347 | -24.39222 | 0.26125 |
| y | 0.10355 | -1.18559 | -1.08204 |
| z | 6.61228 | -6.39546 | 0.21683 |
| μ [Debye] | 2.88253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39216433 | Eh |
| Dispersion correction | -0.05214389 | Eh |
| Final Single Point Energy | -2597.44537033 | Eh |
| Nuclear Repulsion | 2218.72624537 | Eh |
| Zero point vibrational energy | 0.29017161 | Eh |
| Total enthalpy | -2597.13393559 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02806683 | Eh |
| Rotational entropy | 0.01566772 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06424461 | Eh |
| Final Gibbs free energy | -2597.19818019 | Eh |
Report data
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