GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF397_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456443 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.729681 |
| F2 | C18 | 1.336930 |
| F3 | C18 | 1.332161 |
| F4 | C18 | 1.337490 |
| O5 | C15 | 1.344399 |
| O5 | C17 | 1.420139 |
| O6 | C15 | 1.204492 |
| O7 | C26 | 1.368270 |
| O7 | C23 | 1.362684 |
| N8 | C20 | 1.148811 |
| C9 | C10 | 1.502247 |
| C9 | C13 | 1.510728 |
| C9 | C12 | 1.508062 |
| C9 | C11 | 1.509974 |
| C10 | C14 | 1.463021 |
| C10 | H32 | 1.083249 |
| C10 | C11 | 1.532914 |
| C11 | C15 | 1.472687 |
| C11 | H33 | 1.083440 |
| C12 | H34 | 1.091603 |
| C12 | H36 | 1.085772 |
| C12 | H35 | 1.091353 |
| C13 | H37 | 1.091489 |
| C13 | H38 | 1.091307 |
| C13 | H39 | 1.090551 |
| C14 | H40 | 1.081656 |
| C14 | C16 | 1.328306 |
| C16 | C18 | 1.495926 |
| C17 | C20 | 1.469517 |
| C17 | H41 | 1.094167 |
| C17 | C19 | 1.507789 |
| C19 | C22 | 1.386786 |
| C19 | C21 | 1.389862 |
| C21 | C23 | 1.385906 |
| C21 | H42 | 1.083966 |
| C22 | C24 | 1.388309 |
| C22 | H43 | 1.082573 |
| C23 | C25 | 1.391587 |
| C24 | C25 | 1.384944 |
| C24 | H44 | 1.081919 |
| C25 | H45 | 1.082645 |
| C26 | C28 | 1.389431 |
| C26 | C27 | 1.388314 |
| C27 | C29 | 1.386854 |
| C27 | H46 | 1.083021 |
| C28 | H47 | 1.082962 |
| C28 | C30 | 1.388242 |
| C29 | H48 | 1.082485 |
| C29 | C31 | 1.388225 |
| C30 | H49 | 1.082463 |
| C30 | C31 | 1.388076 |
| C31 | H50 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.03369946Eh |
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 | -1928.18798360 | Eh |
| Nuclear Repulsion | 3035.50474496 | Eh |
| Electronic Energy | -4963.69272855 | Eh |
| One Electron Energy | -8678.56593411 | Eh |
| Two Electron Energy | 3714.87320556 | Eh |
| Potential Energy | -3849.79163587 | Eh |
| Kinetic Energy | 1921.60365228 | Eh |
| Virial Ratio | 2.00342648 | |
| Dispersion correction | -0.023392575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.76868 | -28.97309 | 1.79559 |
| y | -15.47234 | 15.77749 | 0.30515 |
| z | 39.98124 | -36.36692 | 3.61432 |
| μ [Debye] | 10.28740 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1879836 | Eh |
| Final Single Point Energy | -1928.21137617 | |
| CPCM Dielectric | -0.03369946 | Eh |
| Nuclear Repulsion | 3035.50474496 | Eh |
| Dispersion correction | -0.023392575 | Eh |
Report data
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