GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF316_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456410 |
| 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 | 1.726277 |
| F2 | C18 | 1.336241 |
| F3 | C18 | 1.333557 |
| F4 | C18 | 1.338221 |
| O5 | C17 | 1.424737 |
| O5 | C15 | 1.337334 |
| O6 | C15 | 1.204721 |
| O7 | C23 | 1.368980 |
| O7 | C26 | 1.366068 |
| N8 | C20 | 1.148226 |
| C9 | C10 | 1.499836 |
| C9 | C13 | 1.510947 |
| C9 | C11 | 1.513650 |
| C9 | C12 | 1.509194 |
| C10 | H32 | 1.084235 |
| C10 | C14 | 1.465911 |
| C10 | C11 | 1.529826 |
| C11 | C15 | 1.474355 |
| C11 | H33 | 1.083616 |
| C12 | H36 | 1.091199 |
| C12 | H34 | 1.086310 |
| C12 | H35 | 1.091419 |
| C13 | H39 | 1.091343 |
| C13 | H37 | 1.091477 |
| C13 | H38 | 1.090478 |
| C14 | C16 | 1.328827 |
| C14 | H40 | 1.081410 |
| C16 | C18 | 1.496224 |
| C17 | C20 | 1.464447 |
| C17 | H41 | 1.094552 |
| C17 | C19 | 1.508949 |
| C19 | C21 | 1.391216 |
| C19 | C22 | 1.386222 |
| C21 | C23 | 1.382474 |
| C21 | H42 | 1.083755 |
| C22 | C24 | 1.388999 |
| C22 | H43 | 1.082564 |
| C23 | C25 | 1.389499 |
| C24 | C25 | 1.384771 |
| C24 | H44 | 1.081928 |
| C25 | H45 | 1.083070 |
| C26 | C27 | 1.390246 |
| C26 | C28 | 1.389157 |
| C27 | C29 | 1.385460 |
| C27 | H46 | 1.083079 |
| C28 | C30 | 1.389270 |
| C28 | H47 | 1.082481 |
| C29 | C31 | 1.389532 |
| C29 | H48 | 1.082530 |
| C30 | H49 | 1.082586 |
| C30 | C31 | 1.386730 |
| C31 | H50 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03453873Eh |
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 | -1928.18398564 | Eh |
| Nuclear Repulsion | 3411.52629354 | Eh |
| Electronic Energy | -5339.71027918 | Eh |
| One Electron Energy | -9430.42988567 | Eh |
| Two Electron Energy | 4090.71960649 | Eh |
| Potential Energy | -3849.80170777 | Eh |
| Kinetic Energy | 1921.61772213 | Eh |
| Virial Ratio | 2.00341705 | |
| Dispersion correction | -0.030628782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.27367 | -13.21237 | 0.06130 |
| y | 14.25941 | -12.82099 | 1.43841 |
| z | 17.54671 | -15.57369 | 1.97302 |
| μ [Debye] | 6.20824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18398564 | Eh |
| Final Single Point Energy | -1928.21461442 | |
| CPCM Dielectric | -0.03453873 | Eh |
| Nuclear Repulsion | 3411.52629354 | Eh |
| Dispersion correction | -0.030628782 | Eh |
Report data
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