GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-6-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492513 |
| 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 | 1.925681 |
| Fe1 | C23 | 1.725479 |
| Fe1 | P3 | 2.237699 |
| Fe1 | P2 | 2.211412 |
| Fe1 | N5 | 1.941285 |
| Fe1 | O25 | 2.112241 |
| P2 | H22 | 1.425329 |
| P2 | C17 | 1.866125 |
| P2 | H21 | 1.416352 |
| P3 | H19 | 1.426451 |
| P3 | H20 | 1.426190 |
| P3 | C36 | 1.766204 |
| N4 | C9 | 1.442225 |
| N4 | C14 | 1.344566 |
| N5 | C11 | 1.440629 |
| N5 | C15 | 1.327518 |
| H6 | C9 | 1.105356 |
| H7 | C11 | 1.107325 |
| H8 | C9 | 1.106646 |
| C9 | C11 | 1.534610 |
| H10 | C11 | 1.109957 |
| H12 | C14 | 1.105410 |
| H13 | C15 | 1.102575 |
| C14 | C17 | 1.524812 |
| C14 | H29 | 1.295523 |
| C15 | C36 | 1.382222 |
| H16 | C17 | 1.100928 |
| C17 | H18 | 1.099319 |
| C23 | O24 | 1.149214 |
| O25 | C26 | 1.278907 |
| C26 | C28 | 1.510613 |
| C26 | C27 | 1.516660 |
| C26 | H29 | 1.439027 |
| C27 | H31 | 1.103834 |
| C27 | H32 | 1.099587 |
| C27 | H30 | 1.098531 |
| C28 | H33 | 1.095697 |
| C28 | H34 | 1.099368 |
| C28 | H35 | 1.103020 |
| C36 | H37 | 1.089272 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.35990149 | Eh |
| Nuclear Repulsion | 2216.88192910 | Eh |
| Electronic Energy | -4814.24183058 | Eh |
| One Electron Energy | -7994.37499622 | Eh |
| Two Electron Energy | 3180.13316563 | Eh |
| Potential Energy | -5183.96299944 | Eh |
| Kinetic Energy | 2586.60309795 | Eh |
| Virial Ratio | 2.00415866 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.73793 | 20.00253 | -1.73540 |
| y | -12.24052 | 12.64209 | 0.40157 |
| z | 1.89477 | -1.85804 | 0.03673 |
| μ [Debye] | 4.52856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.35990149 | Eh |
| Dispersion correction | -0.05178082 | Eh |
| Final Single Point Energy | -2597.42723168 | Eh |
| Nuclear Repulsion | 2216.8819291 | Eh |
| Zero point vibrational energy | 0.28873305 | Eh |
| Total enthalpy | -2597.10370718 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0267094 | Eh |
| Rotational entropy | 0.01566859 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06288805 | Eh |
| Final Gibbs free energy | -2597.16659523 | Eh |
Report data
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