GENERAL INFO
| Title: | Cypermethrin_theta_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457775 |
| 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 | 1.721582 |
| Cl2 | C14 | 1.722301 |
| O3 | C15 | 1.419619 |
| O3 | C13 | 1.344918 |
| O4 | C13 | 1.202527 |
| O5 | C20 | 1.362007 |
| O5 | C23 | 1.369638 |
| N6 | C17 | 1.148227 |
| C7 | C9 | 1.518457 |
| C7 | C11 | 1.508736 |
| C7 | C8 | 1.504985 |
| C7 | C10 | 1.509193 |
| C8 | C9 | 1.509612 |
| C8 | H29 | 1.084145 |
| C8 | C12 | 1.468060 |
| C9 | H30 | 1.084714 |
| C9 | C13 | 1.473559 |
| C10 | H31 | 1.092015 |
| C10 | H33 | 1.088201 |
| C10 | H32 | 1.091589 |
| C11 | H34 | 1.091443 |
| C11 | H36 | 1.091739 |
| C11 | H35 | 1.089418 |
| C12 | H37 | 1.083724 |
| C12 | C14 | 1.326979 |
| C15 | H38 | 1.095336 |
| C15 | C17 | 1.464224 |
| C15 | C16 | 1.513215 |
| C16 | C18 | 1.388104 |
| C16 | C19 | 1.386735 |
| C18 | C20 | 1.386551 |
| C18 | H39 | 1.083558 |
| C19 | H40 | 1.082541 |
| C19 | C21 | 1.387711 |
| C20 | C22 | 1.390594 |
| C21 | C22 | 1.385722 |
| C21 | H41 | 1.081930 |
| C22 | H42 | 1.082419 |
| C23 | C24 | 1.389304 |
| C23 | C25 | 1.387112 |
| C24 | C26 | 1.387266 |
| C24 | H43 | 1.083113 |
| C25 | H44 | 1.082927 |
| C25 | C27 | 1.387811 |
| C26 | H45 | 1.082328 |
| C26 | C28 | 1.388893 |
| C27 | H46 | 1.082488 |
| C27 | C28 | 1.387769 |
| C28 | H47 | 1.082071 |
Solvation input
| CPCM Dielectric | -0.03167451Eh |
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 | -2050.68601457 | Eh |
| Nuclear Repulsion | 2709.80034433 | Eh |
| Electronic Energy | -4760.48635890 | Eh |
| One Electron Energy | -8194.94583037 | Eh |
| Two Electron Energy | 3434.45947147 | Eh |
| Potential Energy | -4095.16087962 | Eh |
| Kinetic Energy | 2044.47486505 | Eh |
| Virial Ratio | 2.00303802 | |
| Dispersion correction | -0.024505136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.88076 | 1.64817 | 0.76740 |
| y | 42.30330 | -41.03014 | 1.27316 |
| z | 3.55215 | -2.66150 | 0.89065 |
| μ [Debye] | 4.40480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68601457 | Eh |
| Final Single Point Energy | -2050.71051971 | |
| CPCM Dielectric | -0.03167451 | Eh |
| Nuclear Repulsion | 2709.80034433 | Eh |
| Dispersion correction | -0.024505136 | Eh |
Report data
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