GENERAL INFO
| Title: | Cypermethrin_beta_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457311 |
| 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 | 1.720586 |
| Cl2 | C14 | 1.720046 |
| O3 | C15 | 1.427817 |
| O3 | C13 | 1.345174 |
| O4 | C13 | 1.204652 |
| O5 | C23 | 1.370492 |
| O5 | C20 | 1.365711 |
| N6 | C17 | 1.148503 |
| C7 | C8 | 1.487101 |
| C7 | C10 | 1.508180 |
| C7 | C11 | 1.509180 |
| C7 | C9 | 1.520449 |
| C8 | H29 | 1.087673 |
| C8 | C12 | 1.478921 |
| C8 | C9 | 1.517954 |
| C9 | H30 | 1.083831 |
| C9 | C13 | 1.469901 |
| C10 | H33 | 1.091606 |
| C10 | H31 | 1.087441 |
| C10 | H32 | 1.091444 |
| C11 | H35 | 1.091235 |
| C11 | H36 | 1.090644 |
| C11 | H34 | 1.091705 |
| C12 | C14 | 1.325878 |
| C12 | H37 | 1.084158 |
| C15 | C17 | 1.463204 |
| C15 | H38 | 1.094012 |
| C15 | C16 | 1.509278 |
| C16 | C19 | 1.391530 |
| C16 | C18 | 1.386365 |
| C18 | H39 | 1.082760 |
| C18 | C20 | 1.389165 |
| C19 | H40 | 1.083222 |
| C19 | C21 | 1.385171 |
| C20 | C22 | 1.385676 |
| C21 | C22 | 1.388273 |
| C21 | H41 | 1.081906 |
| C22 | H42 | 1.082778 |
| C23 | C24 | 1.387572 |
| C23 | C25 | 1.390317 |
| C24 | C26 | 1.387478 |
| C24 | H43 | 1.082898 |
| C25 | C27 | 1.387255 |
| C25 | H44 | 1.082680 |
| C26 | H45 | 1.082364 |
| C26 | C28 | 1.387901 |
| C27 | C28 | 1.387927 |
| C27 | H46 | 1.082583 |
| C28 | H47 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.02921029Eh |
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 | -2050.68210294 | Eh |
| Nuclear Repulsion | 2942.46144944 | Eh |
| Electronic Energy | -4993.14355237 | Eh |
| One Electron Energy | -8660.52804377 | Eh |
| Two Electron Energy | 3667.38449139 | Eh |
| Potential Energy | -4095.16499931 | Eh |
| Kinetic Energy | 2044.48289638 | Eh |
| Virial Ratio | 2.00303216 | |
| Dispersion correction | -0.028910874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.33516 | 4.13218 | -2.20298 |
| y | -6.99099 | 6.58056 | -0.41043 |
| z | 23.98717 | -23.56237 | 0.42480 |
| μ [Debye] | 5.79732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68210294 | Eh |
| Final Single Point Energy | -2050.71101381 | |
| CPCM Dielectric | -0.02921029 | Eh |
| Nuclear Repulsion | 2942.46144944 | Eh |
| Dispersion correction | -0.028910874 | Eh |
Report data
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