GENERAL INFO
| Title: | Cyfluthrin_beta_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455513 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721014 |
| Cl2 | C15 | 1.723199 |
| F3 | C23 | 1.335234 |
| O4 | C14 | 1.344430 |
| O4 | C16 | 1.425738 |
| O5 | C14 | 1.203673 |
| O6 | C24 | 1.371655 |
| O6 | C21 | 1.360076 |
| N7 | C18 | 1.148615 |
| C8 | C12 | 1.510209 |
| C8 | C11 | 1.509468 |
| C8 | C9 | 1.499739 |
| C8 | C10 | 1.516143 |
| C9 | C13 | 1.467547 |
| C9 | H30 | 1.084211 |
| C9 | C10 | 1.521507 |
| C10 | H31 | 1.083987 |
| C10 | C14 | 1.472452 |
| C11 | H33 | 1.091547 |
| C11 | H34 | 1.091460 |
| C11 | H32 | 1.087111 |
| C12 | H35 | 1.091518 |
| C12 | H37 | 1.089281 |
| C12 | H36 | 1.091400 |
| C13 | H38 | 1.083567 |
| C13 | C15 | 1.327246 |
| C16 | C18 | 1.464205 |
| C16 | H39 | 1.093631 |
| C16 | C17 | 1.506619 |
| C17 | C20 | 1.389529 |
| C17 | C19 | 1.389454 |
| C19 | C21 | 1.384360 |
| C19 | H40 | 1.083346 |
| C20 | C22 | 1.385297 |
| C20 | H41 | 1.082944 |
| C21 | C23 | 1.389344 |
| C22 | C23 | 1.378373 |
| C22 | H42 | 1.082139 |
| C24 | C25 | 1.388281 |
| C24 | C26 | 1.387940 |
| C25 | C27 | 1.386075 |
| C25 | H43 | 1.082898 |
| C26 | H44 | 1.083059 |
| C26 | C28 | 1.388958 |
| C27 | C29 | 1.389030 |
| C27 | H45 | 1.082422 |
| C28 | H46 | 1.082430 |
| C28 | C29 | 1.386970 |
| C29 | H47 | 1.081932 |
Solvation input
| CPCM Dielectric | -0.03123179Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93902379 | Eh |
| Nuclear Repulsion | 2826.68048035 | Eh |
| Electronic Energy | -4976.61950415 | Eh |
| One Electron Energy | -8566.42973288 | Eh |
| Two Electron Energy | 3589.81022874 | Eh |
| Potential Energy | -4293.39626225 | Eh |
| Kinetic Energy | 2143.45723846 | Eh |
| Virial Ratio | 2.00302399 | |
| Dispersion correction | -0.022958680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.82041 | -6.29425 | -0.47384 |
| y | -31.08807 | 29.80628 | -1.28179 |
| z | 3.48239 | -2.28688 | 1.19551 |
| μ [Debye] | 4.61513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93902379 | Eh |
| Final Single Point Energy | -2149.96198247 | |
| CPCM Dielectric | -0.03123179 | Eh |
| Nuclear Repulsion | 2826.68048035 | Eh |
| Dispersion correction | -0.022958680 | Eh |
Report data
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