GENERAL INFO
| Title: | Cypermethrin_theta_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457670 |
| 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 | 1.722034 |
| Cl2 | C14 | 1.722992 |
| O3 | C15 | 1.423430 |
| O3 | C13 | 1.343657 |
| O4 | C13 | 1.202717 |
| O5 | C20 | 1.362359 |
| O5 | C23 | 1.369305 |
| N6 | C17 | 1.148716 |
| C7 | C8 | 1.503963 |
| C7 | C11 | 1.508750 |
| C7 | C9 | 1.516040 |
| C7 | C10 | 1.508589 |
| C8 | C12 | 1.467454 |
| C8 | H29 | 1.083960 |
| C8 | C9 | 1.511204 |
| C9 | H30 | 1.084710 |
| C9 | C13 | 1.475052 |
| C10 | H31 | 1.091297 |
| C10 | H32 | 1.088495 |
| C10 | H33 | 1.091789 |
| C11 | H34 | 1.089288 |
| C11 | H35 | 1.091627 |
| C11 | H36 | 1.091367 |
| C12 | C14 | 1.327213 |
| C12 | H37 | 1.083543 |
| C15 | C17 | 1.468528 |
| C15 | H38 | 1.093332 |
| C15 | C16 | 1.505508 |
| C16 | C19 | 1.387478 |
| C16 | C18 | 1.391085 |
| C18 | C20 | 1.387579 |
| C18 | H39 | 1.084186 |
| C19 | H40 | 1.082594 |
| C19 | C21 | 1.387676 |
| C20 | C22 | 1.390426 |
| C21 | H41 | 1.081855 |
| C21 | C22 | 1.383524 |
| C22 | H42 | 1.082704 |
| C23 | C25 | 1.389418 |
| C23 | C24 | 1.387606 |
| C24 | H43 | 1.082892 |
| C24 | C26 | 1.387330 |
| C25 | H44 | 1.083051 |
| C25 | C27 | 1.387420 |
| C26 | H45 | 1.082364 |
| C26 | C28 | 1.387763 |
| C27 | C28 | 1.388524 |
| C27 | H46 | 1.082328 |
| C28 | H47 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.03303605Eh |
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 | -2050.68755298 | Eh |
| Nuclear Repulsion | 2664.23760306 | Eh |
| Electronic Energy | -4714.92515604 | Eh |
| One Electron Energy | -8103.98174846 | Eh |
| Two Electron Energy | 3389.05659242 | Eh |
| Potential Energy | -4095.15830950 | Eh |
| Kinetic Energy | 2044.47075652 | Eh |
| Virial Ratio | 2.00304079 | |
| Dispersion correction | -0.022503492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.25127 | 19.45782 | -0.79345 |
| y | 19.57579 | -19.44576 | 0.13003 |
| z | 21.45833 | -18.63499 | 2.82334 |
| μ [Debye] | 7.46169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68755298 | Eh |
| Final Single Point Energy | -2050.71005647 | |
| CPCM Dielectric | -0.03303605 | Eh |
| Nuclear Repulsion | 2664.23760306 | Eh |
| Dispersion correction | -0.022503492 | Eh |
Report data
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