GENERAL INFO
| Title: | Cyfluthrin_beta_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455488 |
| 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 | 1.721068 |
| Cl2 | C15 | 1.722886 |
| F3 | C23 | 1.336672 |
| O4 | C16 | 1.415055 |
| O4 | C14 | 1.345953 |
| O5 | C14 | 1.202697 |
| O6 | C24 | 1.372770 |
| O6 | C21 | 1.355533 |
| N7 | C18 | 1.148518 |
| C8 | C9 | 1.499355 |
| C8 | C12 | 1.509779 |
| C8 | C11 | 1.508879 |
| C8 | C10 | 1.516035 |
| C9 | C13 | 1.467350 |
| C9 | H30 | 1.084260 |
| C9 | C10 | 1.520553 |
| C10 | C14 | 1.471398 |
| C10 | H31 | 1.083901 |
| C11 | H32 | 1.091111 |
| C11 | H34 | 1.091455 |
| C11 | H33 | 1.087213 |
| C12 | H37 | 1.089414 |
| C12 | H36 | 1.091243 |
| C12 | H35 | 1.091250 |
| C13 | H38 | 1.083622 |
| C13 | C15 | 1.326950 |
| C16 | H39 | 1.094878 |
| C16 | C17 | 1.512068 |
| C16 | C18 | 1.465842 |
| C17 | C20 | 1.388021 |
| C17 | C19 | 1.388091 |
| C19 | H40 | 1.083775 |
| C19 | C21 | 1.386611 |
| C20 | C22 | 1.386858 |
| C20 | H41 | 1.081782 |
| C21 | C23 | 1.389420 |
| C22 | C23 | 1.378044 |
| C22 | H42 | 1.082326 |
| C24 | C25 | 1.386551 |
| C24 | C26 | 1.389231 |
| C25 | C27 | 1.387697 |
| C25 | H43 | 1.083082 |
| C26 | H44 | 1.083229 |
| C26 | C28 | 1.387299 |
| C27 | H45 | 1.082561 |
| C27 | C29 | 1.387982 |
| C28 | H46 | 1.082558 |
| C28 | C29 | 1.388690 |
| C29 | H47 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.03299602Eh |
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 | -2149.93856286 | Eh |
| Nuclear Repulsion | 2832.87598993 | Eh |
| Electronic Energy | -4982.81455279 | Eh |
| One Electron Energy | -8578.73876802 | Eh |
| Two Electron Energy | 3595.92421522 | Eh |
| Potential Energy | -4293.40205963 | Eh |
| Kinetic Energy | 2143.46349676 | Eh |
| Virial Ratio | 2.00302084 | |
| Dispersion correction | -0.023194116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.10979 | -18.89669 | 0.21310 |
| y | -10.90602 | 11.59167 | 0.68565 |
| z | 4.36859 | -3.45820 | 0.91039 |
| μ [Debye] | 2.94710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93856286 | Eh |
| Final Single Point Energy | -2149.96175698 | |
| CPCM Dielectric | -0.03299602 | Eh |
| Nuclear Repulsion | 2832.87598993 | Eh |
| Dispersion correction | -0.023194116 | Eh |
Report data
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