GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-6-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472385 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H20FeN2O2P2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N4 | 1.949988 |
| Fe1 | P3 | 2.227079 |
| Fe1 | C23 | 1.750230 |
| Fe1 | P2 | 2.201165 |
| Fe1 | N5 | 1.953860 |
| Fe1 | O25 | 1.975467 |
| P2 | H22 | 1.432077 |
| P2 | C17 | 1.865119 |
| P2 | H21 | 1.410603 |
| P3 | H20 | 1.426670 |
| P3 | C36 | 1.772119 |
| P3 | H19 | 1.424240 |
| N4 | C9 | 1.451528 |
| N4 | C14 | 1.272281 |
| N5 | C15 | 1.328043 |
| N5 | C11 | 1.433075 |
| H6 | C9 | 1.103357 |
| H7 | C11 | 1.106983 |
| H8 | C9 | 1.102980 |
| C9 | C11 | 1.527346 |
| H10 | C11 | 1.109361 |
| H12 | C14 | 1.102491 |
| H13 | C15 | 1.102402 |
| C14 | C17 | 1.492982 |
| C15 | C36 | 1.380649 |
| H16 | C17 | 1.102367 |
| C17 | H18 | 1.100787 |
| C23 | O24 | 1.148902 |
| O25 | C26 | 1.381848 |
| C26 | C27 | 1.528169 |
| C26 | H29 | 1.114802 |
| C26 | C28 | 1.526570 |
| C27 | H32 | 1.101770 |
| C27 | H31 | 1.102068 |
| C27 | H30 | 1.101762 |
| C28 | H35 | 1.102616 |
| C28 | H34 | 1.102691 |
| C28 | H33 | 1.099037 |
| C36 | H37 | 1.089383 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.39544832 | Eh |
| Nuclear Repulsion | 2213.91209652 | Eh |
| Electronic Energy | -4811.30754484 | Eh |
| One Electron Energy | -7988.26624890 | Eh |
| Two Electron Energy | 3176.95870406 | Eh |
| Potential Energy | -5184.05449203 | Eh |
| Kinetic Energy | 2586.65904370 | Eh |
| Virial Ratio | 2.00415068 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.19257 | 19.06690 | -1.12567 |
| y | -13.70336 | 14.81874 | 1.11538 |
| z | -0.23187 | 1.32209 | 1.09021 |
| μ [Debye] | 4.88909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.39544832 | Eh |
| Dispersion correction | -0.05198076 | Eh |
| Final Single Point Energy | -2597.4588495 | Eh |
| Nuclear Repulsion | 2213.91209652 | Eh |
| Zero point vibrational energy | 0.29412781 | Eh |
| Total enthalpy | -2597.14404718 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0294166 | Eh |
| Rotational entropy | 0.01566355 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06559021 | Eh |
| Final Gibbs free energy | -2597.20963739 | Eh |
Report data
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