GENERAL INFO
| Title: | Cypermethrin_beta_CONF415_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457293 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721519 |
| Cl2 | C14 | 1.722934 |
| O3 | C15 | 1.425893 |
| O3 | C13 | 1.338842 |
| O4 | C13 | 1.204152 |
| O5 | C20 | 1.362327 |
| O5 | C23 | 1.370952 |
| N6 | C17 | 1.148400 |
| C7 | C10 | 1.509100 |
| C7 | C9 | 1.514707 |
| C7 | C11 | 1.508992 |
| C7 | C8 | 1.506891 |
| C8 | C12 | 1.469304 |
| C8 | C9 | 1.511186 |
| C8 | H29 | 1.083438 |
| C9 | H30 | 1.085078 |
| C9 | C13 | 1.477662 |
| C10 | H33 | 1.091994 |
| C10 | H32 | 1.088444 |
| C10 | H31 | 1.091340 |
| C11 | H34 | 1.091799 |
| C11 | H35 | 1.091432 |
| C11 | H36 | 1.089257 |
| C12 | H37 | 1.083654 |
| C12 | C14 | 1.326741 |
| C15 | H38 | 1.094233 |
| C15 | C17 | 1.464267 |
| C15 | C16 | 1.508886 |
| C16 | C18 | 1.390277 |
| C16 | C19 | 1.387346 |
| C18 | C20 | 1.386186 |
| C18 | H39 | 1.084526 |
| C19 | H40 | 1.082162 |
| C19 | C21 | 1.387633 |
| C20 | C22 | 1.391545 |
| C21 | H41 | 1.081902 |
| C21 | C22 | 1.385140 |
| C22 | H42 | 1.082511 |
| C23 | C24 | 1.389411 |
| C23 | C25 | 1.386419 |
| C24 | C26 | 1.386968 |
| C24 | H43 | 1.083334 |
| C25 | H44 | 1.082929 |
| C25 | C27 | 1.388396 |
| C26 | C28 | 1.389085 |
| C26 | H45 | 1.082367 |
| C27 | H46 | 1.082407 |
| C27 | C28 | 1.387656 |
| C28 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03206803Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68450850 | Eh |
| Nuclear Repulsion | 2732.96884765 | Eh |
| Electronic Energy | -4783.65335615 | Eh |
| One Electron Energy | -8241.04133657 | Eh |
| Two Electron Energy | 3457.38798042 | Eh |
| Potential Energy | -4095.14796145 | Eh |
| Kinetic Energy | 2044.46345295 | Eh |
| Virial Ratio | 2.00304288 | |
| Dispersion correction | -0.024812536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.68691 | -9.21537 | -0.52847 |
| y | 26.41699 | -25.64796 | 0.76903 |
| z | 31.77778 | -28.98393 | 2.79385 |
| μ [Debye] | 7.48699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6845085 | Eh |
| Final Single Point Energy | -2050.70932103 | |
| CPCM Dielectric | -0.03206803 | Eh |
| Nuclear Repulsion | 2732.96884765 | Eh |
| Dispersion correction | -0.024812536 | Eh |
Report data
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