GENERAL INFO
| Title: | Cyfluthrin_beta_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455578 |
| 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 | 1.719016 |
| Cl2 | C15 | 1.720569 |
| F3 | C23 | 1.337267 |
| O4 | C16 | 1.411188 |
| O4 | C14 | 1.348909 |
| O5 | C14 | 1.202507 |
| O6 | C21 | 1.353941 |
| O6 | C24 | 1.371638 |
| N7 | C18 | 1.148343 |
| C8 | C11 | 1.507142 |
| C8 | C9 | 1.490441 |
| C8 | C10 | 1.525744 |
| C8 | C12 | 1.508528 |
| C9 | C13 | 1.480061 |
| C9 | H30 | 1.087592 |
| C9 | C10 | 1.507520 |
| C10 | H31 | 1.083965 |
| C10 | C14 | 1.469183 |
| C11 | H33 | 1.088006 |
| C11 | H34 | 1.092000 |
| C11 | H32 | 1.091625 |
| C12 | H37 | 1.091565 |
| C12 | H35 | 1.090507 |
| C12 | H36 | 1.091722 |
| C13 | C15 | 1.325098 |
| C13 | H38 | 1.084325 |
| C16 | H39 | 1.095770 |
| C16 | C18 | 1.465909 |
| C16 | C17 | 1.518826 |
| C17 | C20 | 1.387857 |
| C17 | C19 | 1.388170 |
| C19 | C21 | 1.387887 |
| C19 | H40 | 1.081334 |
| C20 | C22 | 1.386083 |
| C20 | H41 | 1.083063 |
| C21 | C23 | 1.389580 |
| C22 | H42 | 1.082206 |
| C22 | C23 | 1.376613 |
| C24 | C26 | 1.386498 |
| C24 | C25 | 1.388913 |
| C25 | C27 | 1.387396 |
| C25 | H43 | 1.082996 |
| C26 | H44 | 1.082914 |
| C26 | C28 | 1.387925 |
| C27 | C29 | 1.388979 |
| C27 | H45 | 1.082307 |
| C28 | C29 | 1.387633 |
| C28 | H46 | 1.082309 |
| C29 | H47 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03096600Eh |
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 | -2149.93469810 | Eh |
| Nuclear Repulsion | 3027.37927712 | Eh |
| Electronic Energy | -5177.31397522 | Eh |
| One Electron Energy | -8967.50453095 | Eh |
| Two Electron Energy | 3790.19055573 | Eh |
| Potential Energy | -4293.40404326 | Eh |
| Kinetic Energy | 2143.46934515 | Eh |
| Virial Ratio | 2.00301630 | |
| Dispersion correction | -0.028212521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.70932 | 3.11854 | -1.59078 |
| y | -23.46534 | 22.59412 | -0.87122 |
| z | -16.59018 | 15.20297 | -1.38721 |
| μ [Debye] | 5.80396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9346981 | Eh |
| Final Single Point Energy | -2149.96291063 | |
| CPCM Dielectric | -0.030966 | Eh |
| Nuclear Repulsion | 3027.37927712 | Eh |
| Dispersion correction | -0.028212521 | Eh |
Report data
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