GENERAL INFO
| Title: | Cyfluthrin_beta_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455605 |
| 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 | 1.721204 |
| Cl2 | C15 | 1.720052 |
| F3 | C23 | 1.335577 |
| O4 | C16 | 1.422331 |
| O4 | C14 | 1.340935 |
| O5 | C14 | 1.204458 |
| O6 | C21 | 1.355981 |
| O6 | C24 | 1.372977 |
| N7 | C18 | 1.148389 |
| C8 | C9 | 1.489465 |
| C8 | C11 | 1.508976 |
| C8 | C10 | 1.521120 |
| C8 | C12 | 1.511137 |
| C9 | C10 | 1.518084 |
| C9 | H30 | 1.087631 |
| C9 | C13 | 1.478696 |
| C10 | H31 | 1.083948 |
| C10 | C14 | 1.471764 |
| C11 | H34 | 1.091201 |
| C11 | H33 | 1.086578 |
| C11 | H32 | 1.091412 |
| C12 | H35 | 1.091249 |
| C12 | H36 | 1.090751 |
| C12 | H37 | 1.091635 |
| C13 | C15 | 1.324701 |
| C13 | H38 | 1.084183 |
| C16 | H39 | 1.094364 |
| C16 | C18 | 1.464629 |
| C16 | C17 | 1.507966 |
| C17 | C19 | 1.392097 |
| C17 | C20 | 1.385136 |
| C19 | H40 | 1.084281 |
| C19 | C21 | 1.383298 |
| C20 | H41 | 1.081968 |
| C20 | C22 | 1.388531 |
| C21 | C23 | 1.392009 |
| C22 | H42 | 1.082037 |
| C22 | C23 | 1.376094 |
| C24 | C26 | 1.388497 |
| C24 | C25 | 1.385569 |
| C25 | H43 | 1.082657 |
| C25 | C27 | 1.388095 |
| C26 | H44 | 1.082670 |
| C26 | C28 | 1.387129 |
| C27 | H45 | 1.082222 |
| C27 | C29 | 1.387435 |
| C28 | C29 | 1.388853 |
| C28 | H46 | 1.082388 |
| C29 | H47 | 1.081943 |
Solvation input
| CPCM Dielectric | -0.03159780Eh |
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 | -2149.93344533 | Eh |
| Nuclear Repulsion | 3152.25234681 | Eh |
| Electronic Energy | -5302.18579215 | Eh |
| One Electron Energy | -9217.31428016 | Eh |
| Two Electron Energy | 3915.12848801 | Eh |
| Potential Energy | -4293.41763191 | Eh |
| Kinetic Energy | 2143.48418658 | Eh |
| Virial Ratio | 2.00300877 | |
| Dispersion correction | -0.030117297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91900 | 11.11081 | -1.80819 |
| y | 17.04675 | -16.30437 | 0.74238 |
| z | 21.11337 | -21.09428 | 0.01908 |
| μ [Debye] | 4.96856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93344533 | Eh |
| Final Single Point Energy | -2149.96356263 | |
| CPCM Dielectric | -0.0315978 | Eh |
| Nuclear Repulsion | 3152.25234681 | Eh |
| Dispersion correction | -0.030117297 | Eh |
Report data
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