GENERAL INFO
| Title: | Cypermethrin_theta_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421490 |
| 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 | 1.721562 |
| Cl2 | C14 | 1.722654 |
| O3 | C15 | 1.423159 |
| O3 | C13 | 1.343827 |
| O4 | C13 | 1.203822 |
| O5 | C20 | 1.361940 |
| O5 | C23 | 1.369646 |
| N6 | C17 | 1.148774 |
| C7 | C11 | 1.508918 |
| C7 | C8 | 1.503846 |
| C7 | C9 | 1.516735 |
| C7 | C10 | 1.508080 |
| C8 | C12 | 1.468574 |
| C8 | H29 | 1.084310 |
| C8 | C9 | 1.511176 |
| C9 | H30 | 1.084712 |
| C9 | C13 | 1.474771 |
| C10 | H31 | 1.091483 |
| C10 | H32 | 1.088474 |
| C10 | H33 | 1.091802 |
| C11 | H34 | 1.089306 |
| C11 | H35 | 1.091697 |
| C11 | H36 | 1.091315 |
| C12 | H37 | 1.083508 |
| C12 | C14 | 1.326863 |
| C15 | C16 | 1.505935 |
| C15 | C17 | 1.468698 |
| C15 | H38 | 1.093517 |
| C16 | C18 | 1.391149 |
| C16 | C19 | 1.387192 |
| C18 | C20 | 1.387585 |
| C18 | H39 | 1.084092 |
| C19 | H40 | 1.082597 |
| C19 | C21 | 1.387810 |
| C20 | C22 | 1.390818 |
| C21 | H41 | 1.081878 |
| C21 | C22 | 1.383460 |
| C22 | H42 | 1.082766 |
| C23 | C25 | 1.389603 |
| C23 | C24 | 1.387480 |
| C24 | H43 | 1.082943 |
| C24 | C26 | 1.387439 |
| C25 | H44 | 1.083045 |
| C25 | C27 | 1.387355 |
| C26 | H45 | 1.082384 |
| C26 | C28 | 1.387800 |
| C27 | C28 | 1.388631 |
| C27 | H46 | 1.082373 |
| C28 | H47 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.03317973Eh |
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 | -2050.68772853 | Eh |
| Nuclear Repulsion | 2665.51214033 | Eh |
| Electronic Energy | -4716.19986886 | Eh |
| One Electron Energy | -8106.56746192 | Eh |
| Two Electron Energy | 3390.36759306 | Eh |
| Potential Energy | -4095.15185328 | Eh |
| Kinetic Energy | 2044.46412475 | Eh |
| Virial Ratio | 2.00304412 | |
| Dispersion correction | -0.022523712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.07062 | 20.24313 | -0.82749 |
| y | 18.25822 | -18.18461 | 0.07361 |
| z | 20.13226 | -17.33027 | 2.80200 |
| μ [Debye] | 7.42855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68772853 | Eh |
| Final Single Point Energy | -2050.71025224 | |
| CPCM Dielectric | -0.03317973 | Eh |
| Nuclear Repulsion | 2665.51214033 | Eh |
| Dispersion correction | -0.022523712 | Eh |
Report data
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