GENERAL INFO
| Title: | Flumethrin_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412278 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.744421 |
| Cl2 | C26 | 1.730936 |
| F3 | C29 | 1.334924 |
| O4 | C14 | 1.344717 |
| O4 | C16 | 1.421977 |
| O5 | C14 | 1.203075 |
| O6 | C27 | 1.359600 |
| O6 | C30 | 1.370103 |
| N7 | C21 | 1.148043 |
| C8 | C11 | 1.509461 |
| C8 | C12 | 1.508837 |
| C8 | C9 | 1.503202 |
| C8 | C10 | 1.517542 |
| C9 | H36 | 1.083779 |
| C9 | C10 | 1.515626 |
| C9 | C13 | 1.466253 |
| C10 | H37 | 1.084433 |
| C10 | C14 | 1.471770 |
| C11 | H39 | 1.089143 |
| C11 | H40 | 1.091427 |
| C11 | H38 | 1.091232 |
| C12 | H43 | 1.091494 |
| C12 | H42 | 1.087167 |
| C12 | H41 | 1.090897 |
| C13 | C15 | 1.333594 |
| C13 | H44 | 1.084228 |
| C15 | C17 | 1.471658 |
| C16 | C18 | 1.509921 |
| C16 | H45 | 1.094913 |
| C16 | C21 | 1.465047 |
| C17 | C20 | 1.394895 |
| C17 | C19 | 1.395627 |
| C18 | C25 | 1.389429 |
| C18 | C24 | 1.387305 |
| C19 | C22 | 1.384697 |
| C19 | H46 | 1.082366 |
| C20 | C23 | 1.384817 |
| C20 | H47 | 1.082127 |
| C22 | C26 | 1.385422 |
| C22 | H49 | 1.081680 |
| C23 | C26 | 1.386023 |
| C23 | H50 | 1.081783 |
| C24 | H48 | 1.083292 |
| C24 | C27 | 1.384857 |
| C25 | H51 | 1.082750 |
| C25 | C28 | 1.384549 |
| C27 | C29 | 1.388889 |
| C28 | C29 | 1.378975 |
| C28 | H52 | 1.082011 |
| C30 | C32 | 1.388267 |
| C30 | C31 | 1.388749 |
| C31 | C33 | 1.386104 |
| C31 | H53 | 1.083237 |
| C32 | H54 | 1.083175 |
| C32 | C34 | 1.389329 |
| C33 | H55 | 1.082471 |
| C33 | C35 | 1.389153 |
| C34 | H56 | 1.082438 |
| C34 | C35 | 1.387208 |
| C35 | H57 | 1.082301 |
Solvation input
| CPCM Dielectric | -0.03784016Eh |
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 | -2381.01567049 | Eh |
| Nuclear Repulsion | 3591.05819314 | Eh |
| Electronic Energy | -5972.07386362 | Eh |
| One Electron Energy | -10401.32958180 | Eh |
| Two Electron Energy | 4429.25571817 | Eh |
| Potential Energy | -4754.50779943 | Eh |
| Kinetic Energy | 2373.49212894 | Eh |
| Virial Ratio | 2.00316982 | |
| Dispersion correction | -0.029066637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.07330 | 22.91126 | -0.16204 |
| y | -17.37196 | 17.07011 | -0.30185 |
| z | 8.44203 | -7.01204 | 1.42999 |
| μ [Debye] | 3.73761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2381.01567049 | Eh |
| Final Single Point Energy | -2381.04473713 | |
| CPCM Dielectric | -0.03784016 | Eh |
| Nuclear Repulsion | 3591.05819314 | Eh |
| Dispersion correction | -0.029066637 | Eh |
Report data
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