GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-6-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472510 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925655 |
| Fe1 | C23 | 1.725479 |
| Fe1 | P3 | 2.237790 |
| Fe1 | P2 | 2.211380 |
| Fe1 | N5 | 1.941298 |
| Fe1 | O25 | 2.112303 |
| P2 | H22 | 1.425331 |
| P2 | C17 | 1.866115 |
| P2 | H21 | 1.416350 |
| P3 | H19 | 1.426453 |
| P3 | H20 | 1.426194 |
| P3 | C36 | 1.766186 |
| N4 | C9 | 1.442219 |
| N4 | C14 | 1.344602 |
| N5 | C11 | 1.440638 |
| N5 | C15 | 1.327523 |
| H6 | C9 | 1.105354 |
| H7 | C11 | 1.107324 |
| H8 | C9 | 1.106644 |
| C9 | C11 | 1.534613 |
| H10 | C11 | 1.109957 |
| H12 | C14 | 1.105411 |
| H13 | C15 | 1.102578 |
| C14 | C17 | 1.524830 |
| C14 | H29 | 1.295356 |
| C15 | C36 | 1.382217 |
| H16 | C17 | 1.100924 |
| C17 | H18 | 1.099322 |
| C23 | O24 | 1.149219 |
| O25 | C26 | 1.278910 |
| C26 | C28 | 1.510577 |
| C26 | C27 | 1.516644 |
| C26 | H29 | 1.439304 |
| C27 | H31 | 1.103835 |
| C27 | H32 | 1.099588 |
| C27 | H30 | 1.098530 |
| C28 | H33 | 1.095685 |
| C28 | H34 | 1.099371 |
| C28 | H35 | 1.103021 |
| C36 | H37 | 1.089274 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.36705510 | Eh |
| Nuclear Repulsion | 2214.57252901 | Eh |
| Electronic Energy | -4811.93958411 | Eh |
| One Electron Energy | -7989.85282891 | Eh |
| Two Electron Energy | 3177.91324480 | Eh |
| Potential Energy | -5183.98600138 | Eh |
| Kinetic Energy | 2586.61894628 | Eh |
| Virial Ratio | 2.00415527 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.74554 | 20.00941 | -1.73613 |
| y | -12.26060 | 12.66138 | 0.40078 |
| z | 1.70603 | -1.66996 | 0.03607 |
| μ [Debye] | 4.52987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.3670551 | Eh |
| Dispersion correction | -0.05178106 | Eh |
| Final Single Point Energy | -2597.42723268 | Eh |
| Nuclear Repulsion | 2214.57252901 | Eh |
| Zero point vibrational energy | 0.28956877 | Eh |
| Total enthalpy | -2597.10910478 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02839762 | Eh |
| Rotational entropy | 0.01567425 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06458193 | Eh |
| Final Gibbs free energy | -2597.17368671 | Eh |
Report data
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