GENERAL INFO
| Title: | Cypermethrin_theta_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421430 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719831 |
| Cl2 | C14 | 1.722838 |
| O3 | C15 | 1.422653 |
| O3 | C13 | 1.341309 |
| O4 | C13 | 1.204603 |
| O5 | C20 | 1.369012 |
| O5 | C23 | 1.366230 |
| N6 | C17 | 1.148264 |
| C7 | C11 | 1.511175 |
| C7 | C8 | 1.500012 |
| C7 | C9 | 1.512716 |
| C7 | C10 | 1.510226 |
| C8 | H29 | 1.083409 |
| C8 | C12 | 1.466868 |
| C8 | C9 | 1.525681 |
| C9 | C13 | 1.472056 |
| C9 | H30 | 1.084160 |
| C10 | H33 | 1.091405 |
| C10 | H32 | 1.086992 |
| C10 | H31 | 1.091310 |
| C11 | H34 | 1.089342 |
| C11 | H36 | 1.091386 |
| C11 | H35 | 1.091404 |
| C12 | H37 | 1.083467 |
| C12 | C14 | 1.327887 |
| C15 | C16 | 1.510365 |
| C15 | C17 | 1.464408 |
| C15 | H38 | 1.094425 |
| C16 | C18 | 1.391378 |
| C16 | C19 | 1.385752 |
| C18 | C20 | 1.381986 |
| C18 | H39 | 1.083951 |
| C19 | C21 | 1.388893 |
| C19 | H40 | 1.082483 |
| C20 | C22 | 1.389309 |
| C21 | C22 | 1.384657 |
| C21 | H41 | 1.081750 |
| C22 | H42 | 1.082887 |
| C23 | C24 | 1.389226 |
| C23 | C25 | 1.389808 |
| C24 | H43 | 1.082311 |
| C24 | C26 | 1.388236 |
| C25 | H44 | 1.082914 |
| C25 | C27 | 1.385522 |
| C26 | H45 | 1.082086 |
| C26 | C28 | 1.386941 |
| C27 | H46 | 1.082503 |
| C27 | C28 | 1.388843 |
| C28 | H47 | 1.081828 |
Solvation input
| CPCM Dielectric | -0.03252267Eh |
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 | -2050.68274634 | Eh |
| Nuclear Repulsion | 2949.24155556 | Eh |
| Electronic Energy | -4999.92430190 | Eh |
| One Electron Energy | -8673.94847720 | Eh |
| Two Electron Energy | 3674.02417530 | Eh |
| Potential Energy | -4095.16579016 | Eh |
| Kinetic Energy | 2044.48304382 | Eh |
| Virial Ratio | 2.00303241 | |
| Dispersion correction | -0.029409233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18578 | 8.85668 | 0.67090 |
| y | -10.80294 | 10.12414 | -0.67880 |
| z | 7.46268 | -5.82921 | 1.63347 |
| μ [Debye] | 4.80870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68274634 | Eh |
| Final Single Point Energy | -2050.71215558 | |
| CPCM Dielectric | -0.03252267 | Eh |
| Nuclear Repulsion | 2949.24155556 | Eh |
| Dispersion correction | -0.029409233 | Eh |
Report data
This HTML file
