GENERAL INFO
| Title: | Cypermethrin_theta_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457777 |
| 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 | 1.720980 |
| Cl2 | C14 | 1.722863 |
| O3 | C15 | 1.419655 |
| O3 | C13 | 1.344257 |
| O4 | C13 | 1.203034 |
| O5 | C23 | 1.369928 |
| O5 | C20 | 1.361989 |
| N6 | C17 | 1.148395 |
| C7 | C8 | 1.503141 |
| C7 | C9 | 1.517874 |
| C7 | C10 | 1.508956 |
| C7 | C11 | 1.509064 |
| C8 | H29 | 1.084178 |
| C8 | C12 | 1.467869 |
| C8 | C9 | 1.512708 |
| C9 | H30 | 1.084395 |
| C9 | C13 | 1.472021 |
| C10 | H31 | 1.092144 |
| C10 | H32 | 1.091676 |
| C10 | H33 | 1.087951 |
| C11 | H36 | 1.091662 |
| C11 | H34 | 1.091499 |
| C11 | H35 | 1.089292 |
| C12 | C14 | 1.326782 |
| C12 | H37 | 1.083523 |
| C15 | C16 | 1.511906 |
| C15 | C17 | 1.464804 |
| C15 | H38 | 1.095303 |
| C16 | C19 | 1.385544 |
| C16 | C18 | 1.390277 |
| C18 | H39 | 1.083482 |
| C18 | C20 | 1.387781 |
| C19 | H40 | 1.082570 |
| C19 | C21 | 1.388106 |
| C20 | C22 | 1.390602 |
| C21 | C22 | 1.383972 |
| C21 | H41 | 1.081898 |
| C22 | H42 | 1.082679 |
| C23 | C25 | 1.389684 |
| C23 | C24 | 1.387288 |
| C24 | C26 | 1.387735 |
| C24 | H43 | 1.082735 |
| C25 | C27 | 1.387147 |
| C25 | H44 | 1.082943 |
| C26 | H45 | 1.082331 |
| C26 | C28 | 1.387603 |
| C27 | C28 | 1.388764 |
| C27 | H46 | 1.082338 |
| C28 | H47 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.03134279Eh |
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 | -2050.68655192 | Eh |
| Nuclear Repulsion | 2754.84824593 | Eh |
| Electronic Energy | -4805.53479785 | Eh |
| One Electron Energy | -8284.93603554 | Eh |
| Two Electron Energy | 3479.40123769 | Eh |
| Potential Energy | -4095.16090021 | Eh |
| Kinetic Energy | 2044.47434829 | Eh |
| Virial Ratio | 2.00303853 | |
| Dispersion correction | -0.024556523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.50502 | 4.27298 | 0.76795 |
| y | 36.28510 | -35.54310 | 0.74200 |
| z | 10.00829 | -9.10039 | 0.90790 |
| μ [Debye] | 3.56269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68655192 | Eh |
| Final Single Point Energy | -2050.71110844 | |
| CPCM Dielectric | -0.03134279 | Eh |
| Nuclear Repulsion | 2754.84824593 | Eh |
| Dispersion correction | -0.024556523 | Eh |
Report data
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