GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-6-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472386 |
| 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 | P2 | 2.203686 |
| Fe1 | C23 | 1.716911 |
| Fe1 | P3 | 2.267856 |
| Fe1 | N5 | 1.935417 |
| Fe1 | O25 | 2.148377 |
| Fe1 | N4 | 1.952602 |
| P2 | H22 | 1.421727 |
| P2 | C17 | 1.841473 |
| P2 | H21 | 1.424238 |
| P3 | H19 | 1.427739 |
| P3 | H20 | 1.427546 |
| P3 | C36 | 1.767199 |
| N4 | C14 | 1.443169 |
| N4 | C9 | 1.442674 |
| N5 | C11 | 1.442735 |
| N5 | C15 | 1.325895 |
| H6 | C9 | 1.109628 |
| H7 | C11 | 1.106375 |
| H8 | C9 | 1.116912 |
| C9 | C11 | 1.527398 |
| H10 | C11 | 1.108499 |
| H12 | C14 | 1.106725 |
| H13 | C15 | 1.102873 |
| C14 | H29 | 1.114487 |
| C14 | C17 | 1.534567 |
| C15 | C36 | 1.384640 |
| H16 | C17 | 1.103033 |
| C17 | H18 | 1.101551 |
| C23 | O24 | 1.151194 |
| O25 | C26 | 1.222018 |
| C26 | C28 | 1.487904 |
| C26 | C27 | 1.499878 |
| C27 | H31 | 1.101542 |
| C27 | H32 | 1.102220 |
| C27 | H30 | 1.096747 |
| C28 | H33 | 1.108965 |
| C28 | H34 | 1.097771 |
| C28 | H35 | 1.102056 |
| C36 | H37 | 1.089523 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2597.37865066 | Eh |
| Nuclear Repulsion | 2207.59508661 | Eh |
| Electronic Energy | -4804.97373728 | Eh |
| One Electron Energy | -7975.90928971 | Eh |
| Two Electron Energy | 3170.93555244 | Eh |
| Potential Energy | -5184.08613031 | Eh |
| Kinetic Energy | 2586.70747965 | Eh |
| Virial Ratio | 2.00412539 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.54142 | 14.87438 | -1.66703 |
| y | -11.16607 | 11.15921 | -0.00686 |
| z | 3.50104 | -4.34052 | -0.83948 |
| μ [Debye] | 4.74424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2597.37865066 | Eh |
| Dispersion correction | -0.0503393 | Eh |
| Final Single Point Energy | -2597.44692239 | Eh |
| Nuclear Repulsion | 2207.59508661 | Eh |
| Zero point vibrational energy | 0.29201756 | Eh |
| Total enthalpy | -2597.13341932 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0313385 | Eh |
| Rotational entropy | 0.01571864 | Eh |
| Translational entropy | 0.02051006 | Eh |
| Final entropy | 0.06756719 | Eh |
| Final Gibbs free energy | -2597.20098651 | Eh |
Report data
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