GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456338 |
| 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 | 1.724891 |
| F2 | C18 | 1.334816 |
| F3 | C18 | 1.338739 |
| F4 | C18 | 1.332386 |
| O5 | C17 | 1.424740 |
| O5 | C15 | 1.345415 |
| O6 | C15 | 1.203252 |
| O7 | C26 | 1.370160 |
| O7 | C23 | 1.364219 |
| N8 | C20 | 1.148166 |
| C9 | C10 | 1.487326 |
| C9 | C12 | 1.507978 |
| C9 | C11 | 1.524639 |
| C9 | C13 | 1.509256 |
| C10 | C14 | 1.477257 |
| C10 | C11 | 1.519920 |
| C10 | H32 | 1.086941 |
| C11 | H33 | 1.083146 |
| C11 | C15 | 1.470829 |
| C12 | H34 | 1.091572 |
| C12 | H36 | 1.087221 |
| C12 | H35 | 1.091145 |
| C13 | H38 | 1.090539 |
| C13 | H39 | 1.091308 |
| C13 | H37 | 1.091637 |
| C14 | C16 | 1.324075 |
| C14 | H40 | 1.083589 |
| C16 | C18 | 1.495275 |
| C17 | H41 | 1.095029 |
| C17 | C20 | 1.463853 |
| C17 | C19 | 1.510280 |
| C19 | C21 | 1.385593 |
| C19 | C22 | 1.390398 |
| C21 | H42 | 1.082906 |
| C21 | C23 | 1.388460 |
| C22 | C24 | 1.386038 |
| C22 | H43 | 1.083267 |
| C23 | C25 | 1.387186 |
| C24 | H44 | 1.081939 |
| C24 | C25 | 1.387284 |
| C25 | H45 | 1.082795 |
| C26 | C28 | 1.387641 |
| C26 | C27 | 1.390056 |
| C27 | H46 | 1.082978 |
| C27 | C29 | 1.387391 |
| C28 | H47 | 1.082706 |
| C28 | C30 | 1.387473 |
| C29 | H48 | 1.082434 |
| C29 | C31 | 1.388337 |
| C30 | C31 | 1.387728 |
| C30 | H49 | 1.082306 |
| C31 | H50 | 1.081948 |
Solvation input
| CPCM Dielectric | -0.03211900Eh |
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 | -1928.18465445 | Eh |
| Nuclear Repulsion | 3304.76423038 | Eh |
| Electronic Energy | -5232.94888483 | Eh |
| One Electron Energy | -9217.19054220 | Eh |
| Two Electron Energy | 3984.24165738 | Eh |
| Potential Energy | -3849.82125557 | Eh |
| Kinetic Energy | 1921.63660112 | Eh |
| Virial Ratio | 2.00340754 | |
| Dispersion correction | -0.027726772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.76018 | -24.17719 | -0.41701 |
| y | -9.89546 | 10.32570 | 0.43023 |
| z | -26.75797 | 24.04460 | -2.71337 |
| μ [Debye] | 7.06300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18465445 | Eh |
| Final Single Point Energy | -1928.21238122 | |
| CPCM Dielectric | -0.032119 | Eh |
| Nuclear Repulsion | 3304.76423038 | Eh |
| Dispersion correction | -0.027726772 | Eh |
Report data
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