GENERAL INFO
| Title: | Cypermethrin_theta_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457737 |
| 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 | 1.721724 |
| Cl2 | C14 | 1.723032 |
| O3 | C13 | 1.344147 |
| O3 | C15 | 1.420191 |
| O4 | C13 | 1.203421 |
| O5 | C23 | 1.369622 |
| O5 | C20 | 1.364300 |
| N6 | C17 | 1.148370 |
| C7 | C8 | 1.499845 |
| C7 | C9 | 1.516371 |
| C7 | C11 | 1.509742 |
| C7 | C10 | 1.508482 |
| C8 | H29 | 1.084079 |
| C8 | C12 | 1.467231 |
| C8 | C9 | 1.518163 |
| C9 | H30 | 1.083945 |
| C9 | C13 | 1.472329 |
| C10 | H32 | 1.091361 |
| C10 | H33 | 1.091642 |
| C10 | H31 | 1.087712 |
| C11 | H36 | 1.091638 |
| C11 | H34 | 1.091646 |
| C11 | H35 | 1.089364 |
| C12 | C14 | 1.327102 |
| C12 | H37 | 1.083480 |
| C15 | C17 | 1.464967 |
| C15 | H38 | 1.095095 |
| C15 | C16 | 1.511487 |
| C16 | C19 | 1.387301 |
| C16 | C18 | 1.389037 |
| C18 | H39 | 1.083791 |
| C18 | C20 | 1.388021 |
| C19 | H40 | 1.082558 |
| C19 | C21 | 1.387165 |
| C20 | C22 | 1.388822 |
| C21 | H41 | 1.081952 |
| C21 | C22 | 1.385435 |
| C22 | H42 | 1.082722 |
| C23 | C25 | 1.389515 |
| C23 | C24 | 1.387281 |
| C24 | H43 | 1.082839 |
| C24 | C26 | 1.387917 |
| C25 | C27 | 1.387339 |
| C25 | H44 | 1.083175 |
| C26 | C28 | 1.387807 |
| C26 | H45 | 1.082364 |
| C27 | C28 | 1.388745 |
| C27 | H46 | 1.082637 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03227964Eh |
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 | -2050.68597611 | Eh |
| Nuclear Repulsion | 2779.69211925 | Eh |
| Electronic Energy | -4830.37809536 | Eh |
| One Electron Energy | -8334.23973508 | Eh |
| Two Electron Energy | 3503.86163972 | Eh |
| Potential Energy | -4095.15671138 | Eh |
| Kinetic Energy | 2044.47073527 | Eh |
| Virial Ratio | 2.00304002 | |
| Dispersion correction | -0.025808147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.24056 | 1.38273 | 1.14216 |
| y | 33.89970 | -33.33636 | 0.56335 |
| z | 13.11242 | -11.78389 | 1.32853 |
| μ [Debye] | 4.67779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68597611 | Eh |
| Final Single Point Energy | -2050.71178426 | |
| CPCM Dielectric | -0.03227964 | Eh |
| Nuclear Repulsion | 2779.69211925 | Eh |
| Dispersion correction | -0.025808147 | Eh |
Report data
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