GENERAL INFO
| Title: | /Pesticides and Pharmaceuticals/DFT_OptFreq Tau Fluvalinate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500816 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C26H23ClF3N2O3 |
| 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 | C2 | 1.386900 |
| C1 | C6 | 1.383026 |
| C1 | C10 | 1.515199 |
| C2 | H7 | 1.081110 |
| C2 | C3 | 1.381623 |
| C3 | C4 | 1.385420 |
| C3 | H8 | 1.081306 |
| C4 | C5 | 1.388229 |
| C4 | N15 | 1.469424 |
| C5 | C6 | 1.384930 |
| C5 | Cl14 | 1.724514 |
| C6 | H9 | 1.080727 |
| C10 | F12 | 1.336893 |
| C10 | F13 | 1.332027 |
| C10 | F11 | 1.334422 |
| N15 | H16 | 1.022458 |
| N15 | H17 | 1.028114 |
| N15 | C18 | 1.512734 |
| C18 | C30 | 1.521152 |
| C18 | C20 | 1.536768 |
| C18 | H19 | 1.090990 |
| C20 | C23 | 1.525606 |
| C20 | C22 | 1.527748 |
| C20 | H21 | 1.093018 |
| C22 | H26 | 1.093987 |
| C22 | H25 | 1.090373 |
| C22 | H24 | 1.088559 |
| C23 | H27 | 1.090514 |
| C23 | H28 | 1.088824 |
| C23 | H29 | 1.093058 |
| C30 | O32 | 1.314929 |
| C30 | O31 | 1.203784 |
| O32 | C33 | 1.456280 |
| C33 | C34 | 1.463747 |
| C33 | C37 | 1.513497 |
| C33 | H36 | 1.089809 |
| C34 | N35 | 1.145273 |
| C37 | C38 | 1.390905 |
| C37 | C39 | 1.381734 |
| C38 | C40 | 1.384632 |
| C38 | H41 | 1.081439 |
| C39 | H43 | 1.082293 |
| C39 | C42 | 1.392510 |
| C40 | O47 | 1.357877 |
| C40 | C44 | 1.394058 |
| C42 | H45 | 1.082089 |
| C42 | C44 | 1.381103 |
| C44 | H46 | 1.082122 |
| O47 | C48 | 1.384340 |
| C48 | C50 | 1.385707 |
| C48 | C49 | 1.381737 |
| C49 | C51 | 1.388520 |
| C49 | H52 | 1.081913 |
| C50 | C53 | 1.385817 |
| C50 | H54 | 1.081707 |
| C51 | H56 | 1.081986 |
| C51 | C55 | 1.386653 |
| C53 | C55 | 1.388683 |
| C53 | H57 | 1.083845 |
| C55 | H58 | 1.081890 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.44753694764313 | Eh |
| Nuclear Repulsion | 4257.81613768086299 | Eh |
| Electronic Energy | -6357.26367779117209 | Eh |
| One Electron Energy | -11318.72216038537954 | Eh |
| Two Electron Energy | 4961.45848259420745 | Eh |
| Potential Energy | -4191.63229557347586 | Eh |
| Kinetic Energy | 2092.18475862583227 | Eh |
| Virial Ratio | 2.00347138477702 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.407544797 | -29.711342405 | 0.696202392 |
| y | -26.622154261 | 24.003061997 | -2.619092264 |
| z | 4.827316734 | -7.508289232 | -2.680972498 |
| μ [Debye] | 9.689537876 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4164.882582970 | -4301.218851002 | -136.336268032 |
| yy | 4716.930346427 | -4848.264225839 | -131.333879412 |
| zz | 5062.744691327 | -5198.589649950 | -135.844958624 |
| xy | -1610.934122450 | 1612.142166540 | 1.208044090 |
| xz | 557.524464930 | -573.980541723 | -16.456076793 |
| yz | -505.822534981 | 516.736878382 | 10.914343401 |
| 1/3 trace | -134.505035 |
| Anisotropy | 34.597135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.44753695 | Eh |
| Dispersion correction | -0.04222008 | Eh |
| Final Single Point Energy | -2099.49819597 | Eh |
| Nuclear Repulsion | 4257.81613768 | Eh |
| Zero point vibrational energy | 0.45196548 | Eh |
| Total enthalpy | -2099.0135497 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.05326806 | Eh |
| Rotational entropy | 0.01754612 | Eh |
| Translational entropy | 0.02116173 | Eh |
| Final entropy | 0.0919759 | Eh |
| Final Gibbs free energy | -2099.1055256 | Eh |
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