GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-5-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472383 |
| 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 | C23 | 1.729367 |
| Fe1 | P2 | 2.253882 |
| Fe1 | N4 | 1.936453 |
| Fe1 | P3 | 2.246314 |
| Fe1 | N5 | 1.940686 |
| Fe1 | O25 | 2.117232 |
| P2 | H22 | 1.428553 |
| P2 | H21 | 1.423413 |
| P2 | C17 | 1.780162 |
| P3 | H20 | 1.425518 |
| P3 | C36 | 1.771232 |
| P3 | H19 | 1.427731 |
| N4 | C14 | 1.315138 |
| N4 | C9 | 1.435417 |
| N5 | C11 | 1.441715 |
| N5 | C15 | 1.329099 |
| H6 | C9 | 1.105730 |
| H7 | C11 | 1.106414 |
| H8 | C9 | 1.107878 |
| C9 | C11 | 1.529437 |
| H10 | C11 | 1.110915 |
| H12 | C14 | 1.103189 |
| H13 | C15 | 1.102733 |
| C14 | C17 | 1.398627 |
| C15 | C36 | 1.383394 |
| H16 | C17 | 1.090579 |
| H18 | O25 | 0.977582 |
| C23 | O24 | 1.147820 |
| O25 | C26 | 1.432128 |
| C26 | H29 | 1.100166 |
| C26 | C28 | 1.514807 |
| C26 | C27 | 1.515114 |
| C27 | H32 | 1.099680 |
| C27 | H31 | 1.102977 |
| C27 | H30 | 1.100333 |
| C28 | H34 | 1.100467 |
| C28 | H35 | 1.101396 |
| C28 | H33 | 1.099220 |
| C36 | H37 | 1.089559 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.40711860 | Eh |
| Nuclear Repulsion | 2208.69881434 | Eh |
| Electronic Energy | -4806.10593294 | Eh |
| One Electron Energy | -7977.34247516 | Eh |
| Two Electron Energy | 3171.23654222 | Eh |
| Potential Energy | -5184.08478921 | Eh |
| Kinetic Energy | 2586.67767061 | Eh |
| Virial Ratio | 2.00414796 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.61126 | -23.39012 | 1.22114 |
| y | 1.06708 | -1.29110 | -0.22402 |
| z | 6.84500 | -6.81631 | 0.02868 |
| μ [Debye] | 3.15653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.4071186 | Eh |
| Dispersion correction | -0.05168346 | Eh |
| Final Single Point Energy | -2597.46178449 | Eh |
| Nuclear Repulsion | 2208.69881434 | Eh |
| Zero point vibrational energy | 0.29416442 | Eh |
| Total enthalpy | -2597.14653514 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03012506 | Eh |
| Rotational entropy | 0.01569987 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06633498 | Eh |
| Final Gibbs free energy | -2597.21287012 | Eh |
Report data
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