GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-6-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472621 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.925685 |
| Fe1 | C23 | 1.725489 |
| Fe1 | P3 | 2.237772 |
| Fe1 | P2 | 2.211406 |
| Fe1 | N5 | 1.941298 |
| Fe1 | O25 | 2.112219 |
| P2 | H22 | 1.425333 |
| P2 | C17 | 1.866121 |
| P2 | H21 | 1.416346 |
| P3 | H19 | 1.426449 |
| P3 | H20 | 1.426191 |
| P3 | C36 | 1.766198 |
| N4 | C9 | 1.442218 |
| N4 | C14 | 1.344596 |
| N5 | C11 | 1.440640 |
| N5 | C15 | 1.327522 |
| H6 | C9 | 1.105356 |
| H7 | C11 | 1.107325 |
| H8 | C9 | 1.106645 |
| C9 | C11 | 1.534630 |
| H10 | C11 | 1.109957 |
| H12 | C14 | 1.105412 |
| H13 | C15 | 1.102577 |
| C14 | C17 | 1.524825 |
| C14 | H29 | 1.295392 |
| C15 | C36 | 1.382218 |
| H16 | C17 | 1.100925 |
| C17 | H18 | 1.099321 |
| C23 | O24 | 1.149218 |
| O25 | C26 | 1.278915 |
| C26 | C28 | 1.510577 |
| C26 | C27 | 1.516638 |
| C26 | H29 | 1.439245 |
| C27 | H31 | 1.103834 |
| C27 | H32 | 1.099587 |
| C27 | H30 | 1.098531 |
| C28 | H33 | 1.095685 |
| C28 | H34 | 1.099369 |
| C28 | H35 | 1.103019 |
| C36 | H37 | 1.089273 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37443138 | Eh |
| Nuclear Repulsion | 2218.82047000 | Eh |
| Electronic Energy | -4816.19490138 | Eh |
| One Electron Energy | -7998.23781343 | Eh |
| Two Electron Energy | 3182.04291205 | Eh |
| Potential Energy | -5184.01496114 | Eh |
| Kinetic Energy | 2586.64052976 | Eh |
| Virial Ratio | 2.00414975 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.76905 | 20.03400 | -1.73504 |
| y | -12.20617 | 12.61089 | 0.40472 |
| z | 1.76986 | -1.73775 | 0.03211 |
| μ [Debye] | 4.52925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37443138 | Eh |
| Dispersion correction | -0.05177966 | Eh |
| Final Single Point Energy | -2597.42723304 | Eh |
| Nuclear Repulsion | 2218.82047 | Eh |
| Zero point vibrational energy | 0.2902135 | Eh |
| Total enthalpy | -2597.11621521 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02805113 | Eh |
| Rotational entropy | 0.01566366 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06422485 | Eh |
| Final Gibbs free energy | -2597.18044006 | Eh |
Report data
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