GENERAL INFO
| Title: | /Pesticides and Pharmaceuticals/DFT_OptFreq Lufenuron |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500814 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C17H7Cl2F8N2O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.385572 |
| C1 | H7 | 1.082553 |
| C1 | C2 | 1.385574 |
| C2 | C3 | 1.382777 |
| C2 | H8 | 1.081376 |
| C3 | F32 | 1.341663 |
| C3 | C4 | 1.383461 |
| C4 | C10 | 1.520767 |
| C4 | C5 | 1.383460 |
| C5 | C6 | 1.382773 |
| C5 | F33 | 1.341598 |
| C6 | H9 | 1.081370 |
| C10 | O11 | 1.242808 |
| C10 | N12 | 1.323318 |
| N12 | C13 | 1.366828 |
| C13 | N15 | 1.407822 |
| C13 | O14 | 1.221652 |
| N15 | H39 | 1.023281 |
| N15 | C16 | 1.366969 |
| C16 | C18 | 1.404270 |
| C16 | C17 | 1.409528 |
| C17 | Cl24 | 1.732163 |
| C17 | C19 | 1.379987 |
| C18 | C20 | 1.379130 |
| C18 | H21 | 1.078615 |
| C19 | H23 | 1.080400 |
| C19 | C22 | 1.379656 |
| C20 | C22 | 1.385440 |
| C20 | Cl25 | 1.733811 |
| C22 | O28 | 1.396641 |
| C26 | F30 | 1.350027 |
| C26 | C27 | 1.535849 |
| C26 | F29 | 1.354703 |
| C26 | O28 | 1.347402 |
| C27 | F31 | 1.365654 |
| C27 | H38 | 1.091471 |
| C27 | C34 | 1.534295 |
| C34 | F37 | 1.330427 |
| C34 | F36 | 1.331405 |
| C34 | F35 | 1.340855 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2706.71856458395496 | Eh |
| Nuclear Repulsion | 3611.35102403435803 | Eh |
| Electronic Energy | -6318.06959048142198 | Eh |
| One Electron Energy | -10949.66176436318165 | Eh |
| Two Electron Energy | 4631.59217388175966 | Eh |
| Potential Energy | -5405.80100209444663 | Eh |
| Kinetic Energy | 2699.08243751049167 | Eh |
| Virial Ratio | 2.00282915666722 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.735731005 | 27.332675907 | 1.596944902 |
| y | -2.572805456 | 3.071035604 | 0.498230147 |
| z | 36.427381524 | -39.789799134 | -3.362417610 |
| μ [Debye] | 9.545904531 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9926.226252110 | -10092.695071247 | -166.468819137 |
| yy | 1021.510343377 | -1169.894045012 | -148.383701635 |
| zz | 14231.021287539 | -14425.196164991 | -194.174877451 |
| xy | 757.740903188 | -757.999972865 | -0.259069677 |
| xz | -10365.457499527 | 10384.512639470 | 19.055139944 |
| yz | -1084.688826377 | 1087.633905483 | 2.945079106 |
| 1/3 trace | -169.675799 |
| Anisotropy | 52.069966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2706.71856458 | Eh |
| Dispersion correction | -0.01979494 | Eh |
| Final Single Point Energy | -2706.74310272 | Eh |
| Nuclear Repulsion | 3611.35102403 | Eh |
| Zero point vibrational energy | 0.23129779 | Eh |
| Total enthalpy | -2706.48272502 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04732348 | Eh |
| Rotational entropy | 0.01790294 | Eh |
| Translational entropy | 0.02117909 | Eh |
| Final entropy | 0.08640551 | Eh |
| Final Gibbs free energy | -2706.56913053 | Eh |
Report data
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