GENERAL INFO
| Title: | Cypermethrin_theta_CONF181_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421488 |
| 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 | 1.721541 |
| Cl2 | C14 | 1.722027 |
| O3 | C15 | 1.424456 |
| O3 | C13 | 1.339787 |
| O4 | C13 | 1.205266 |
| O5 | C23 | 1.369275 |
| O5 | C20 | 1.362477 |
| N6 | C17 | 1.148268 |
| C7 | C11 | 1.510739 |
| C7 | C9 | 1.515331 |
| C7 | C8 | 1.496699 |
| C7 | C10 | 1.510019 |
| C8 | H29 | 1.083317 |
| C8 | C12 | 1.467913 |
| C8 | C9 | 1.527254 |
| C9 | H30 | 1.084029 |
| C9 | C13 | 1.473135 |
| C10 | H31 | 1.091525 |
| C10 | H33 | 1.086982 |
| C10 | H32 | 1.091418 |
| C11 | H36 | 1.089616 |
| C11 | H35 | 1.091182 |
| C11 | H34 | 1.091464 |
| C12 | C14 | 1.327210 |
| C12 | H37 | 1.083284 |
| C15 | C16 | 1.509810 |
| C15 | C17 | 1.463802 |
| C15 | H38 | 1.094285 |
| C16 | C18 | 1.386169 |
| C16 | C19 | 1.390601 |
| C18 | H39 | 1.082899 |
| C18 | C20 | 1.389856 |
| C19 | H40 | 1.083105 |
| C19 | C21 | 1.385230 |
| C20 | C22 | 1.387576 |
| C21 | H41 | 1.081904 |
| C21 | C22 | 1.386809 |
| C22 | H42 | 1.082763 |
| C23 | C24 | 1.390062 |
| C23 | C25 | 1.387882 |
| C24 | C26 | 1.387590 |
| C24 | H43 | 1.082859 |
| C25 | H44 | 1.082969 |
| C25 | C27 | 1.387215 |
| C26 | H45 | 1.082465 |
| C26 | C28 | 1.388213 |
| C27 | C28 | 1.387944 |
| C27 | H46 | 1.082431 |
| C28 | H47 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03089705Eh |
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 | -2050.68317948 | Eh |
| Nuclear Repulsion | 2813.12836817 | Eh |
| Electronic Energy | -4863.81154765 | Eh |
| One Electron Energy | -8401.56246875 | Eh |
| Two Electron Energy | 3537.75092110 | Eh |
| Potential Energy | -4095.15473370 | Eh |
| Kinetic Energy | 2044.47155421 | Eh |
| Virial Ratio | 2.00303825 | |
| Dispersion correction | -0.025645253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.44786 | 5.87554 | 1.42767 |
| y | -3.50989 | 2.71384 | -0.79605 |
| z | 25.95195 | -25.21665 | 0.73530 |
| μ [Debye] | 4.55586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68317948 | Eh |
| Final Single Point Energy | -2050.70882474 | |
| CPCM Dielectric | -0.03089705 | Eh |
| Nuclear Repulsion | 2813.12836817 | Eh |
| Dispersion correction | -0.025645253 | Eh |
Report data
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