GENERAL INFO
| Title: | Cypermethrin_theta_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457667 |
| 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 | 1.721122 |
| Cl2 | C14 | 1.722906 |
| O3 | C15 | 1.422246 |
| O3 | C13 | 1.344931 |
| O4 | C13 | 1.203072 |
| O5 | C23 | 1.369294 |
| O5 | C20 | 1.361113 |
| N6 | C17 | 1.148470 |
| C7 | C8 | 1.500092 |
| C7 | C9 | 1.515704 |
| C7 | C11 | 1.509935 |
| C7 | C10 | 1.509060 |
| C8 | H29 | 1.084231 |
| C8 | C12 | 1.468168 |
| C8 | C9 | 1.520479 |
| C9 | C13 | 1.472464 |
| C9 | H30 | 1.084010 |
| C10 | H33 | 1.090904 |
| C10 | H32 | 1.091277 |
| C10 | H31 | 1.086437 |
| C11 | H35 | 1.091335 |
| C11 | H34 | 1.091411 |
| C11 | H36 | 1.089365 |
| C12 | C14 | 1.326982 |
| C12 | H37 | 1.083543 |
| C15 | C16 | 1.509277 |
| C15 | H38 | 1.094114 |
| C15 | C17 | 1.464913 |
| C16 | C19 | 1.390730 |
| C16 | C18 | 1.387344 |
| C18 | C20 | 1.390965 |
| C18 | H39 | 1.083163 |
| C19 | C21 | 1.385000 |
| C19 | H40 | 1.083016 |
| C20 | C22 | 1.387888 |
| C21 | C22 | 1.386528 |
| C21 | H41 | 1.081940 |
| C22 | H42 | 1.082803 |
| C23 | C25 | 1.389904 |
| C23 | C24 | 1.387590 |
| C24 | C26 | 1.387331 |
| C24 | H43 | 1.083075 |
| C25 | H44 | 1.083111 |
| C25 | C27 | 1.387493 |
| C26 | H45 | 1.082509 |
| C26 | C28 | 1.388065 |
| C27 | H46 | 1.082550 |
| C27 | C28 | 1.388717 |
| C28 | H47 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03062023Eh |
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 | -2050.68632897 | Eh |
| Nuclear Repulsion | 2659.43932662 | Eh |
| Electronic Energy | -4710.12565560 | Eh |
| One Electron Energy | -8094.13214672 | Eh |
| Two Electron Energy | 3384.00649113 | Eh |
| Potential Energy | -4095.15040647 | Eh |
| Kinetic Energy | 2044.46407750 | Eh |
| Virial Ratio | 2.00304346 | |
| Dispersion correction | -0.022504972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.23907 | 11.27512 | 0.03605 |
| y | 32.60286 | -31.91918 | 0.68367 |
| z | -13.94460 | 12.20705 | -1.73754 |
| μ [Debye] | 4.74695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68632897 | Eh |
| Final Single Point Energy | -2050.70883394 | |
| CPCM Dielectric | -0.03062023 | Eh |
| Nuclear Repulsion | 2659.43932662 | Eh |
| Dispersion correction | -0.022504972 | Eh |
Report data
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