GENERAL INFO
| Title: | Cypermethrin_theta_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421501 |
| 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 | 1.721856 |
| Cl2 | C14 | 1.722349 |
| O3 | C15 | 1.422614 |
| O3 | C13 | 1.339437 |
| O4 | C13 | 1.204945 |
| O5 | C23 | 1.368953 |
| O5 | C20 | 1.362942 |
| N6 | C17 | 1.148350 |
| C7 | C9 | 1.516023 |
| C7 | C8 | 1.497607 |
| C7 | C11 | 1.510723 |
| C7 | C10 | 1.509839 |
| C8 | C9 | 1.524934 |
| C8 | H29 | 1.083455 |
| C8 | C12 | 1.467912 |
| C9 | H30 | 1.084041 |
| C9 | C13 | 1.473660 |
| C10 | H31 | 1.091589 |
| C10 | H33 | 1.091536 |
| C10 | H32 | 1.087271 |
| C11 | H35 | 1.089558 |
| C11 | H36 | 1.091617 |
| C11 | H34 | 1.091272 |
| C12 | C14 | 1.327186 |
| C12 | H37 | 1.083249 |
| C15 | C16 | 1.510085 |
| C15 | H38 | 1.094608 |
| C15 | C17 | 1.464115 |
| C16 | C18 | 1.385410 |
| C16 | C19 | 1.390790 |
| C18 | H39 | 1.083097 |
| C18 | C20 | 1.389595 |
| C19 | H40 | 1.083209 |
| C19 | C21 | 1.385258 |
| C20 | C22 | 1.387204 |
| C21 | H41 | 1.081957 |
| C21 | C22 | 1.387410 |
| C22 | H42 | 1.082796 |
| C23 | C24 | 1.390150 |
| C23 | C25 | 1.388106 |
| C24 | C26 | 1.387737 |
| C24 | H43 | 1.082959 |
| C25 | H44 | 1.083032 |
| C25 | C27 | 1.387337 |
| C26 | H45 | 1.082467 |
| C26 | C28 | 1.388241 |
| C27 | C28 | 1.388206 |
| C27 | H46 | 1.082510 |
| C28 | H47 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.03117341Eh |
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 | -2050.68355230 | Eh |
| Nuclear Repulsion | 2789.31296670 | Eh |
| Electronic Energy | -4839.99651900 | Eh |
| One Electron Energy | -8353.91170740 | Eh |
| Two Electron Energy | 3513.91518840 | Eh |
| Potential Energy | -4095.15348208 | Eh |
| Kinetic Energy | 2044.46992979 | Eh |
| Virial Ratio | 2.00303923 | |
| Dispersion correction | -0.025232271 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.51694 | 4.96646 | 1.44952 |
| y | -0.15220 | -0.59065 | -0.74284 |
| z | 28.74608 | -27.79749 | 0.94859 |
| μ [Debye] | 4.79097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6835523 | Eh |
| Final Single Point Energy | -2050.70878457 | |
| CPCM Dielectric | -0.03117341 | Eh |
| Nuclear Repulsion | 2789.3129667 | Eh |
| Dispersion correction | -0.025232271 | Eh |
Report data
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