GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-5-nebtsh-ccnv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492512 |
| 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 | 1.742584 |
| Fe1 | P2 | 2.237677 |
| Fe1 | N4 | 1.960497 |
| Fe1 | P3 | 2.233331 |
| Fe1 | N5 | 1.941976 |
| Fe1 | O25 | 2.045417 |
| P2 | H21 | 1.417840 |
| P2 | H22 | 1.424721 |
| P2 | C17 | 1.824320 |
| P3 | C36 | 1.770010 |
| P3 | H20 | 1.426521 |
| P3 | H19 | 1.424562 |
| N4 | C9 | 1.440739 |
| N4 | C14 | 1.286250 |
| N5 | C15 | 1.328996 |
| N5 | C11 | 1.437818 |
| H6 | C9 | 1.104228 |
| H7 | C11 | 1.106642 |
| H8 | C9 | 1.103793 |
| C9 | C11 | 1.530001 |
| H10 | C11 | 1.110502 |
| H12 | C14 | 1.102486 |
| H13 | C15 | 1.102501 |
| C14 | C17 | 1.450088 |
| C15 | C36 | 1.382094 |
| H16 | C17 | 1.094454 |
| C17 | H18 | 1.326069 |
| H18 | O25 | 1.323502 |
| C23 | O24 | 1.147884 |
| O25 | C26 | 1.400358 |
| C26 | H29 | 1.106191 |
| C26 | C28 | 1.522060 |
| C26 | C27 | 1.524439 |
| C27 | H32 | 1.100906 |
| C27 | H31 | 1.102669 |
| C27 | H30 | 1.101277 |
| C28 | H34 | 1.101666 |
| C28 | H35 | 1.101963 |
| C28 | H33 | 1.099429 |
| C36 | H37 | 1.089495 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39130281 | Eh |
| Nuclear Repulsion | 2218.23981074 | Eh |
| Electronic Energy | -4815.63111354 | Eh |
| One Electron Energy | -7996.84435195 | Eh |
| Two Electron Energy | 3181.21323841 | Eh |
| Potential Energy | -5184.00432847 | Eh |
| Kinetic Energy | 2586.61302566 | Eh |
| Virial Ratio | 2.00416695 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.65510 | -24.39346 | 0.26164 |
| y | 0.10220 | -1.18407 | -1.08188 |
| z | 6.61232 | -6.39558 | 0.21674 |
| μ [Debye] | 2.88232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39130281 | Eh |
| Dispersion correction | -0.05214458 | Eh |
| Final Single Point Energy | -2597.44537045 | Eh |
| Nuclear Repulsion | 2218.23981074 | Eh |
| Zero point vibrational energy | 0.29014012 | Eh |
| Total enthalpy | -2597.13301503 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02821874 | Eh |
| Rotational entropy | 0.01566845 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06439725 | Eh |
| Final Gibbs free energy | -2597.19741228 | Eh |
Report data
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