GENERAL INFO
| Title: | Cypermethrin_theta_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457656 |
| 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 | 1.721197 |
| Cl2 | C14 | 1.723132 |
| O3 | C13 | 1.346771 |
| O3 | C15 | 1.413517 |
| O4 | C13 | 1.202676 |
| O5 | C20 | 1.363428 |
| O5 | C23 | 1.370387 |
| N6 | C17 | 1.148311 |
| C7 | C8 | 1.500804 |
| C7 | C9 | 1.517197 |
| C7 | C10 | 1.508856 |
| C7 | C11 | 1.509711 |
| C8 | H29 | 1.084348 |
| C8 | C9 | 1.517894 |
| C8 | C12 | 1.468242 |
| C9 | C13 | 1.472298 |
| C9 | H30 | 1.084068 |
| C10 | H31 | 1.091535 |
| C10 | H33 | 1.091986 |
| C10 | H32 | 1.087444 |
| C11 | H35 | 1.091470 |
| C11 | H34 | 1.091585 |
| C11 | H36 | 1.089354 |
| C12 | C14 | 1.326985 |
| C12 | H37 | 1.083435 |
| C15 | C17 | 1.465989 |
| C15 | H38 | 1.095635 |
| C15 | C16 | 1.516121 |
| C16 | C19 | 1.387558 |
| C16 | C18 | 1.388564 |
| C18 | C20 | 1.387655 |
| C18 | H39 | 1.084424 |
| C19 | C21 | 1.388544 |
| C19 | H40 | 1.081751 |
| C20 | C22 | 1.388450 |
| C21 | C22 | 1.385149 |
| C21 | H41 | 1.082081 |
| C22 | H42 | 1.082699 |
| C23 | C25 | 1.390094 |
| C23 | C24 | 1.387233 |
| C24 | H43 | 1.083043 |
| C24 | C26 | 1.387980 |
| C25 | H44 | 1.083106 |
| C25 | C27 | 1.387214 |
| C26 | C28 | 1.387955 |
| C26 | H45 | 1.082499 |
| C27 | H46 | 1.082614 |
| C27 | C28 | 1.388732 |
| C28 | H47 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.03196567Eh |
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 | -2050.68607415 | Eh |
| Nuclear Repulsion | 2655.35309824 | Eh |
| Electronic Energy | -4706.03917239 | Eh |
| One Electron Energy | -8085.89689388 | Eh |
| Two Electron Energy | 3379.85772149 | Eh |
| Potential Energy | -4095.13799399 | Eh |
| Kinetic Energy | 2044.45191984 | Eh |
| Virial Ratio | 2.00304930 | |
| Dispersion correction | -0.023344854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.09775 | 26.75164 | -1.34612 |
| y | 24.72094 | -25.19948 | -0.47855 |
| z | 0.40597 | -1.09453 | -0.68856 |
| μ [Debye] | 4.03109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68607415 | Eh |
| Final Single Point Energy | -2050.709419 | |
| CPCM Dielectric | -0.03196567 | Eh |
| Nuclear Repulsion | 2655.35309824 | Eh |
| Dispersion correction | -0.023344854 | Eh |
Report data
This HTML file
