GENERAL INFO
| Title: | Cypermethrin_beta_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457305 |
| 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 | 1.720097 |
| Cl2 | C14 | 1.722130 |
| O3 | C15 | 1.415248 |
| O3 | C13 | 1.337698 |
| O4 | C13 | 1.204777 |
| O5 | C23 | 1.371698 |
| O5 | C20 | 1.363588 |
| N6 | C17 | 1.148634 |
| C7 | C10 | 1.509949 |
| C7 | C11 | 1.510105 |
| C7 | C8 | 1.495573 |
| C7 | C9 | 1.519091 |
| C8 | C9 | 1.523401 |
| C8 | C12 | 1.469210 |
| C8 | H29 | 1.083726 |
| C9 | H30 | 1.083896 |
| C9 | C13 | 1.473801 |
| C10 | H32 | 1.091675 |
| C10 | H33 | 1.087578 |
| C10 | H31 | 1.091545 |
| C11 | H34 | 1.089709 |
| C11 | H36 | 1.091347 |
| C11 | H35 | 1.091649 |
| C12 | H37 | 1.083319 |
| C12 | C14 | 1.327306 |
| C15 | C17 | 1.469179 |
| C15 | C16 | 1.510212 |
| C15 | H38 | 1.094538 |
| C16 | C19 | 1.387002 |
| C16 | C18 | 1.388894 |
| C18 | C20 | 1.387236 |
| C18 | H39 | 1.082905 |
| C19 | C21 | 1.387970 |
| C19 | H40 | 1.082482 |
| C20 | C22 | 1.389110 |
| C21 | H41 | 1.081895 |
| C21 | C22 | 1.385188 |
| C22 | H42 | 1.082666 |
| C23 | C24 | 1.390286 |
| C23 | C25 | 1.386622 |
| C24 | H43 | 1.082881 |
| C24 | C26 | 1.387268 |
| C25 | C27 | 1.387983 |
| C25 | H44 | 1.082762 |
| C26 | H45 | 1.082619 |
| C26 | C28 | 1.388569 |
| C27 | C28 | 1.387341 |
| C27 | H46 | 1.082277 |
| C28 | H47 | 1.081917 |
Solvation input
| CPCM Dielectric | -0.03464030Eh |
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 | -2050.68310375 | Eh |
| Nuclear Repulsion | 2936.43739846 | Eh |
| Electronic Energy | -4987.12050220 | Eh |
| One Electron Energy | -8647.77722841 | Eh |
| Two Electron Energy | 3660.65672621 | Eh |
| Potential Energy | -4095.15803728 | Eh |
| Kinetic Energy | 2044.47493354 | Eh |
| Virial Ratio | 2.00303656 | |
| Dispersion correction | -0.029390475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.39924 | -9.13159 | -0.73235 |
| y | -3.78308 | 3.93486 | 0.15179 |
| z | 28.07475 | -24.74885 | 3.32590 |
| μ [Debye] | 8.66488 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68310375 | Eh |
| Final Single Point Energy | -2050.71249422 | |
| CPCM Dielectric | -0.0346403 | Eh |
| Nuclear Repulsion | 2936.43739846 | Eh |
| Dispersion correction | -0.029390475 | Eh |
Report data
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