GENERAL INFO
| Title: | Cypermethrin_theta_CONF204_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457700 |
| 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 | 1.720481 |
| Cl2 | C14 | 1.723319 |
| O3 | C13 | 1.344422 |
| O3 | C15 | 1.422057 |
| O4 | C13 | 1.203094 |
| O5 | C20 | 1.360252 |
| O5 | C23 | 1.370296 |
| N6 | C17 | 1.148382 |
| C7 | C10 | 1.509352 |
| C7 | C8 | 1.500529 |
| C7 | C9 | 1.516080 |
| C7 | C11 | 1.510179 |
| C8 | C9 | 1.519549 |
| C8 | C12 | 1.468449 |
| C8 | H29 | 1.084329 |
| C9 | H30 | 1.083979 |
| C9 | C13 | 1.472566 |
| C10 | H31 | 1.091829 |
| C10 | H33 | 1.092107 |
| C10 | H32 | 1.086705 |
| C11 | H35 | 1.089269 |
| C11 | H34 | 1.091493 |
| C11 | H36 | 1.091469 |
| C12 | C14 | 1.327137 |
| C12 | H37 | 1.083586 |
| C15 | C17 | 1.464326 |
| C15 | H38 | 1.094205 |
| C15 | C16 | 1.509692 |
| C16 | C19 | 1.386937 |
| C16 | C18 | 1.388704 |
| C18 | H39 | 1.084191 |
| C18 | C20 | 1.386896 |
| C19 | C21 | 1.387832 |
| C19 | H40 | 1.082414 |
| C20 | C22 | 1.391719 |
| C21 | H41 | 1.081965 |
| C21 | C22 | 1.385914 |
| C22 | H42 | 1.082143 |
| C23 | C24 | 1.386882 |
| C23 | C25 | 1.389450 |
| C24 | H43 | 1.082995 |
| C24 | C26 | 1.388113 |
| C25 | C27 | 1.387328 |
| C25 | H44 | 1.083313 |
| C26 | H45 | 1.082553 |
| C26 | C28 | 1.387776 |
| C27 | H46 | 1.082454 |
| C27 | C28 | 1.389183 |
| C28 | H47 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.03094398Eh |
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 | -2050.68657876 | Eh |
| Nuclear Repulsion | 2660.10660707 | Eh |
| Electronic Energy | -4710.79318583 | Eh |
| One Electron Energy | -8095.43658378 | Eh |
| Two Electron Energy | 3384.64339795 | Eh |
| Potential Energy | -4095.15024994 | Eh |
| Kinetic Energy | 2044.46367118 | Eh |
| Virial Ratio | 2.00304378 | |
| Dispersion correction | -0.022642639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.48065 | -0.37673 | 1.10392 |
| y | 38.89705 | -37.68309 | 1.21396 |
| z | 21.96330 | -19.79938 | 2.16391 |
| μ [Debye] | 6.90268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68657876 | Eh |
| Final Single Point Energy | -2050.7092214 | |
| CPCM Dielectric | -0.03094398 | Eh |
| Nuclear Repulsion | 2660.10660707 | Eh |
| Dispersion correction | -0.022642639 | Eh |
Report data
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