GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456401 |
| 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 | 1.729356 |
| F2 | C18 | 1.338303 |
| F3 | C18 | 1.337683 |
| F4 | C18 | 1.331938 |
| O5 | C17 | 1.417742 |
| O5 | C15 | 1.345295 |
| O6 | C15 | 1.203159 |
| O7 | C23 | 1.363431 |
| O7 | C26 | 1.371156 |
| N8 | C20 | 1.148482 |
| C9 | C10 | 1.503361 |
| C9 | C11 | 1.512237 |
| C9 | C12 | 1.508642 |
| C9 | C13 | 1.509959 |
| C10 | H32 | 1.083249 |
| C10 | C14 | 1.463598 |
| C10 | C11 | 1.527573 |
| C11 | C15 | 1.472342 |
| C11 | H33 | 1.083254 |
| C12 | H35 | 1.091472 |
| C12 | H34 | 1.091269 |
| C12 | H36 | 1.086200 |
| C13 | H37 | 1.090437 |
| C13 | H38 | 1.091572 |
| C13 | H39 | 1.091424 |
| C14 | H40 | 1.081554 |
| C14 | C16 | 1.329428 |
| C16 | C18 | 1.496227 |
| C17 | H41 | 1.095489 |
| C17 | C20 | 1.465389 |
| C17 | C19 | 1.513425 |
| C19 | C22 | 1.389183 |
| C19 | C21 | 1.387212 |
| C21 | H42 | 1.083989 |
| C21 | C23 | 1.387830 |
| C22 | C24 | 1.386746 |
| C22 | H43 | 1.082069 |
| C23 | C25 | 1.389414 |
| C24 | H44 | 1.082036 |
| C24 | C25 | 1.386262 |
| C25 | H45 | 1.082539 |
| C26 | C27 | 1.386461 |
| C26 | C28 | 1.389611 |
| C27 | C29 | 1.388426 |
| C27 | H46 | 1.082843 |
| C28 | C30 | 1.387118 |
| C28 | H47 | 1.082991 |
| C29 | C31 | 1.387508 |
| C29 | H48 | 1.082303 |
| C30 | C31 | 1.388707 |
| C30 | H49 | 1.082380 |
| C31 | H50 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.03190120Eh |
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 | -1928.18727555 | Eh |
| Nuclear Repulsion | 3028.76065108 | Eh |
| Electronic Energy | -4956.94792663 | Eh |
| One Electron Energy | -8664.41171454 | Eh |
| Two Electron Energy | 3707.46378791 | Eh |
| Potential Energy | -3849.78757142 | Eh |
| Kinetic Energy | 1921.60029588 | Eh |
| Virial Ratio | 2.00342786 | |
| Dispersion correction | -0.024061862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.75844 | -42.78501 | 1.97343 |
| y | -37.23710 | 36.17917 | -1.05793 |
| z | 0.31623 | -2.05624 | -1.74000 |
| μ [Debye] | 7.20782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18727555 | Eh |
| Final Single Point Energy | -1928.21133741 | |
| CPCM Dielectric | -0.0319012 | Eh |
| Nuclear Repulsion | 3028.76065108 | Eh |
| Dispersion correction | -0.024061862 | Eh |
Report data
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