GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456486 |
| 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 | 1.727282 |
| F2 | C18 | 1.338208 |
| F3 | C18 | 1.336236 |
| F4 | C18 | 1.333848 |
| O5 | C17 | 1.425528 |
| O5 | C15 | 1.337359 |
| O6 | C15 | 1.203904 |
| O7 | C23 | 1.359452 |
| O7 | C26 | 1.376171 |
| N8 | C20 | 1.148526 |
| C9 | C10 | 1.501614 |
| C9 | C12 | 1.508856 |
| C9 | C13 | 1.508488 |
| C9 | C11 | 1.511149 |
| C10 | C14 | 1.470515 |
| C10 | H32 | 1.085213 |
| C10 | C11 | 1.518553 |
| C11 | H33 | 1.084682 |
| C11 | C15 | 1.477889 |
| C12 | H36 | 1.091446 |
| C12 | H34 | 1.091233 |
| C12 | H35 | 1.089402 |
| C13 | H39 | 1.091638 |
| C13 | H38 | 1.091371 |
| C13 | H37 | 1.090463 |
| C14 | C16 | 1.326452 |
| C14 | H40 | 1.082809 |
| C16 | C18 | 1.493643 |
| C17 | H41 | 1.094030 |
| C17 | C20 | 1.467252 |
| C17 | C19 | 1.506405 |
| C19 | C22 | 1.391059 |
| C19 | C21 | 1.385988 |
| C21 | H42 | 1.084293 |
| C21 | C23 | 1.391233 |
| C22 | H43 | 1.082875 |
| C22 | C24 | 1.384201 |
| C23 | C25 | 1.389521 |
| C24 | H44 | 1.082118 |
| C24 | C25 | 1.387863 |
| C25 | H45 | 1.081923 |
| C26 | C27 | 1.386552 |
| C26 | C28 | 1.385778 |
| C27 | H46 | 1.082462 |
| C27 | C29 | 1.387494 |
| C28 | H47 | 1.082989 |
| C28 | C30 | 1.388538 |
| C29 | H48 | 1.082384 |
| C29 | C31 | 1.388689 |
| C30 | H49 | 1.082337 |
| C30 | C31 | 1.388236 |
| C31 | H50 | 1.082181 |
Solvation input
| CPCM Dielectric | -0.03381872Eh |
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 | -1928.18424078 | Eh |
| Nuclear Repulsion | 3348.40551087 | Eh |
| Electronic Energy | -5276.58975165 | Eh |
| One Electron Energy | -9304.22785304 | Eh |
| Two Electron Energy | 4027.63810138 | Eh |
| Potential Energy | -3849.80750025 | Eh |
| Kinetic Energy | 1921.62325947 | Eh |
| Virial Ratio | 2.00341429 | |
| Dispersion correction | -0.029562534 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.07413 | -12.62723 | -1.55310 |
| y | 4.65337 | -4.66467 | -0.01130 |
| z | -11.97043 | 12.98872 | 1.01829 |
| μ [Debye] | 4.72060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18424078 | Eh |
| Final Single Point Energy | -1928.21380332 | |
| CPCM Dielectric | -0.03381872 | Eh |
| Nuclear Repulsion | 3348.40551087 | Eh |
| Dispersion correction | -0.029562534 | Eh |
Report data
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