GENERAL INFO
| Title: | Cypermethrin_beta_CONF256_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457238 |
| 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 | 1.721790 |
| Cl2 | C14 | 1.722771 |
| O3 | C15 | 1.423271 |
| O3 | C13 | 1.342653 |
| O4 | C13 | 1.203225 |
| O5 | C23 | 1.370190 |
| O5 | C20 | 1.363358 |
| N6 | C17 | 1.148286 |
| C7 | C8 | 1.504531 |
| C7 | C10 | 1.507979 |
| C7 | C11 | 1.508538 |
| C7 | C9 | 1.516003 |
| C8 | C12 | 1.467667 |
| C8 | C9 | 1.509848 |
| C8 | H29 | 1.084246 |
| C9 | C13 | 1.475262 |
| C9 | H30 | 1.084640 |
| C10 | H31 | 1.088637 |
| C10 | H32 | 1.091815 |
| C10 | H33 | 1.091503 |
| C11 | H36 | 1.089379 |
| C11 | H35 | 1.091341 |
| C11 | H34 | 1.091701 |
| C12 | C14 | 1.326733 |
| C12 | H37 | 1.083533 |
| C15 | C16 | 1.508930 |
| C15 | H38 | 1.094288 |
| C15 | C17 | 1.464131 |
| C16 | C18 | 1.386321 |
| C16 | C19 | 1.390786 |
| C18 | H39 | 1.083554 |
| C18 | C20 | 1.389139 |
| C19 | H40 | 1.083226 |
| C19 | C21 | 1.384779 |
| C20 | C22 | 1.388203 |
| C21 | H41 | 1.081922 |
| C21 | C22 | 1.387524 |
| C22 | H42 | 1.082727 |
| C23 | C24 | 1.389548 |
| C23 | C25 | 1.386717 |
| C24 | C26 | 1.386985 |
| C24 | H43 | 1.083024 |
| C25 | C27 | 1.387877 |
| C25 | H44 | 1.082877 |
| C26 | C28 | 1.388736 |
| C26 | H45 | 1.082415 |
| C27 | C28 | 1.387758 |
| C27 | H46 | 1.082328 |
| C28 | H47 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03120228Eh |
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 | -2050.68654111 | Eh |
| Nuclear Repulsion | 2640.55256396 | Eh |
| Electronic Energy | -4691.23910507 | Eh |
| One Electron Energy | -8056.53493184 | Eh |
| Two Electron Energy | 3365.29582677 | Eh |
| Potential Energy | -4095.16240381 | Eh |
| Kinetic Energy | 2044.47586270 | Eh |
| Virial Ratio | 2.00303779 | |
| Dispersion correction | -0.022521583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.51810 | -26.60739 | -0.08929 |
| y | 8.36594 | -7.98849 | 0.37745 |
| z | 3.63983 | -4.47213 | -0.83230 |
| μ [Debye] | 2.33398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68654111 | Eh |
| Final Single Point Energy | -2050.7090627 | |
| CPCM Dielectric | -0.03120228 | Eh |
| Nuclear Repulsion | 2640.55256396 | Eh |
| Dispersion correction | -0.022521583 | Eh |
Report data
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