GENERAL INFO
| Title: | Cypermethrin_theta_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457653 |
| 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 | 1.720610 |
| Cl2 | C14 | 1.723031 |
| O3 | C13 | 1.346703 |
| O3 | C15 | 1.412783 |
| O4 | C13 | 1.202421 |
| O5 | C20 | 1.362732 |
| O5 | C23 | 1.369737 |
| N6 | C17 | 1.148636 |
| C7 | C10 | 1.508945 |
| C7 | C8 | 1.501037 |
| C7 | C9 | 1.517472 |
| C7 | C11 | 1.509453 |
| C8 | H29 | 1.084250 |
| C8 | C12 | 1.468339 |
| C8 | C9 | 1.516871 |
| C9 | C13 | 1.472047 |
| C9 | H30 | 1.084088 |
| C10 | H32 | 1.087526 |
| C10 | H31 | 1.091444 |
| C10 | H33 | 1.091991 |
| C11 | H36 | 1.091615 |
| C11 | H34 | 1.091454 |
| C11 | H35 | 1.089419 |
| C12 | C14 | 1.326856 |
| C12 | H37 | 1.083494 |
| C15 | C17 | 1.465891 |
| C15 | H38 | 1.095589 |
| C15 | C16 | 1.516439 |
| C16 | C18 | 1.389026 |
| C16 | C19 | 1.387051 |
| C18 | C20 | 1.387397 |
| C18 | H39 | 1.084231 |
| C19 | C21 | 1.388731 |
| C19 | H40 | 1.081540 |
| C20 | C22 | 1.389160 |
| C21 | H41 | 1.082047 |
| C21 | C22 | 1.384439 |
| C22 | H42 | 1.082700 |
| C23 | C24 | 1.387638 |
| C23 | C25 | 1.390043 |
| C24 | H43 | 1.082934 |
| C24 | C26 | 1.387601 |
| C25 | H44 | 1.082947 |
| C25 | C27 | 1.387506 |
| C26 | C28 | 1.387886 |
| C26 | H45 | 1.082433 |
| C27 | H46 | 1.082481 |
| C27 | C28 | 1.388539 |
| C28 | H47 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03184491Eh |
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 | -2050.68603472 | Eh |
| Nuclear Repulsion | 2653.87606015 | Eh |
| Electronic Energy | -4704.56209487 | Eh |
| One Electron Energy | -8082.87857459 | Eh |
| Two Electron Energy | 3378.31647972 | Eh |
| Potential Energy | -4095.14125828 | Eh |
| Kinetic Energy | 2044.45522357 | Eh |
| Virial Ratio | 2.00304766 | |
| Dispersion correction | -0.023359361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.78745 | 26.44129 | -1.34615 |
| y | 25.58550 | -25.99750 | -0.41201 |
| z | -1.10114 | 0.28185 | -0.81929 |
| μ [Debye] | 4.14018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68603472 | Eh |
| Final Single Point Energy | -2050.70939408 | |
| CPCM Dielectric | -0.03184491 | Eh |
| Nuclear Repulsion | 2653.87606015 | Eh |
| Dispersion correction | -0.023359361 | Eh |
Report data
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