GENERAL INFO
| Title: | Cypermethrin_theta_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457677 |
| 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 | 1.721213 |
| Cl2 | C14 | 1.722983 |
| O3 | C13 | 1.344454 |
| O3 | C15 | 1.427617 |
| O4 | C13 | 1.203824 |
| O5 | C20 | 1.359469 |
| O5 | C23 | 1.374925 |
| N6 | C17 | 1.148422 |
| C7 | C10 | 1.509327 |
| C7 | C8 | 1.500178 |
| C7 | C11 | 1.509736 |
| C7 | C9 | 1.517833 |
| C8 | C12 | 1.467330 |
| C8 | H29 | 1.084042 |
| C8 | C9 | 1.518246 |
| C9 | H30 | 1.083862 |
| C9 | C13 | 1.472483 |
| C10 | H32 | 1.091329 |
| C10 | H31 | 1.091592 |
| C10 | H33 | 1.087272 |
| C11 | H36 | 1.089273 |
| C11 | H34 | 1.091622 |
| C11 | H35 | 1.091295 |
| C12 | H37 | 1.083328 |
| C12 | C14 | 1.326900 |
| C15 | C16 | 1.507845 |
| C15 | H38 | 1.093927 |
| C15 | C17 | 1.463233 |
| C16 | C19 | 1.386646 |
| C16 | C18 | 1.392105 |
| C18 | H39 | 1.083350 |
| C18 | C20 | 1.387159 |
| C19 | C21 | 1.389069 |
| C19 | H40 | 1.081976 |
| C20 | C22 | 1.392561 |
| C21 | C22 | 1.382643 |
| C21 | H41 | 1.081992 |
| C22 | H42 | 1.082864 |
| C23 | C24 | 1.385425 |
| C23 | C25 | 1.387783 |
| C24 | H43 | 1.082838 |
| C24 | C26 | 1.388713 |
| C25 | C27 | 1.387030 |
| C25 | H44 | 1.083138 |
| C26 | C28 | 1.387637 |
| C26 | H45 | 1.082345 |
| C27 | C28 | 1.389120 |
| C27 | H46 | 1.082306 |
| C28 | H47 | 1.082138 |
Solvation input
| CPCM Dielectric | -0.02981150Eh |
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 | -2050.68651315 | Eh |
| Nuclear Repulsion | 2700.71731573 | Eh |
| Electronic Energy | -4751.40382888 | Eh |
| One Electron Energy | -8176.77336706 | Eh |
| Two Electron Energy | 3425.36953818 | Eh |
| Potential Energy | -4095.15444398 | Eh |
| Kinetic Energy | 2044.46793083 | Eh |
| Virial Ratio | 2.00304166 | |
| Dispersion correction | -0.023210924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.04061 | 9.43910 | 0.39849 |
| y | 27.01537 | -26.77236 | 0.24301 |
| z | 23.98360 | -21.85642 | 2.12719 |
| μ [Debye] | 5.53550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68651315 | Eh |
| Final Single Point Energy | -2050.70972407 | |
| CPCM Dielectric | -0.0298115 | Eh |
| Nuclear Repulsion | 2700.71731573 | Eh |
| Dispersion correction | -0.023210924 | Eh |
Report data
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