GENERAL INFO
| Title: | Cyfluthrin_beta_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455482 |
| 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 | 1.722081 |
| Cl2 | C15 | 1.719117 |
| F3 | C23 | 1.335211 |
| O4 | C16 | 1.424684 |
| O4 | C14 | 1.341143 |
| O5 | C14 | 1.205090 |
| O6 | C21 | 1.355436 |
| O6 | C24 | 1.373880 |
| N7 | C18 | 1.148458 |
| C8 | C9 | 1.489078 |
| C8 | C11 | 1.509415 |
| C8 | C10 | 1.519728 |
| C8 | C12 | 1.510632 |
| C9 | C10 | 1.518595 |
| C9 | C13 | 1.479291 |
| C9 | H30 | 1.087472 |
| C10 | H31 | 1.084079 |
| C10 | C14 | 1.470828 |
| C11 | H34 | 1.091421 |
| C11 | H33 | 1.087277 |
| C11 | H32 | 1.091613 |
| C12 | H37 | 1.091658 |
| C12 | H35 | 1.091352 |
| C12 | H36 | 1.090742 |
| C13 | C15 | 1.325861 |
| C13 | H38 | 1.084399 |
| C16 | C17 | 1.507865 |
| C16 | C18 | 1.463988 |
| C16 | H39 | 1.093985 |
| C17 | C20 | 1.385361 |
| C17 | C19 | 1.392449 |
| C19 | H40 | 1.084256 |
| C19 | C21 | 1.383555 |
| C20 | H41 | 1.081796 |
| C20 | C22 | 1.388071 |
| C21 | C23 | 1.392451 |
| C22 | H42 | 1.082182 |
| C22 | C23 | 1.375691 |
| C24 | C26 | 1.388812 |
| C24 | C25 | 1.385726 |
| C25 | H43 | 1.082739 |
| C25 | C27 | 1.388369 |
| C26 | H44 | 1.082618 |
| C26 | C28 | 1.386891 |
| C27 | H45 | 1.082309 |
| C27 | C29 | 1.387568 |
| C28 | H46 | 1.082626 |
| C28 | C29 | 1.388982 |
| C29 | H47 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03144127Eh |
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 | -2149.93323121 | Eh |
| Nuclear Repulsion | 3160.37031636 | Eh |
| Electronic Energy | -5310.30354757 | Eh |
| One Electron Energy | -9233.64003233 | Eh |
| Two Electron Energy | 3923.33648476 | Eh |
| Potential Energy | -4293.40484979 | Eh |
| Kinetic Energy | 2143.47161858 | Eh |
| Virial Ratio | 2.00301455 | |
| Dispersion correction | -0.030164310 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.24889 | 12.40270 | -1.84619 |
| y | 17.25495 | -16.47091 | 0.78404 |
| z | 21.80878 | -21.81879 | -0.01001 |
| μ [Debye] | 5.09835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93323121 | Eh |
| Final Single Point Energy | -2149.96339552 | |
| CPCM Dielectric | -0.03144127 | Eh |
| Nuclear Repulsion | 3160.37031636 | Eh |
| Dispersion correction | -0.030164310 | Eh |
Report data
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