GENERAL INFO
| Title: | Cypermethrin_theta_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457731 |
| 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 | 1.721485 |
| Cl2 | C14 | 1.722793 |
| O3 | C13 | 1.341962 |
| O3 | C15 | 1.427571 |
| O4 | C13 | 1.204069 |
| O5 | C23 | 1.370508 |
| O5 | C20 | 1.363824 |
| N6 | C17 | 1.147775 |
| C7 | C10 | 1.509199 |
| C7 | C11 | 1.510228 |
| C7 | C8 | 1.500575 |
| C7 | C9 | 1.518291 |
| C8 | C12 | 1.467585 |
| C8 | H29 | 1.084086 |
| C8 | C9 | 1.517819 |
| C9 | C13 | 1.472784 |
| C9 | H30 | 1.084244 |
| C10 | H32 | 1.087140 |
| C10 | H31 | 1.090972 |
| C10 | H33 | 1.091688 |
| C11 | H35 | 1.091548 |
| C11 | H36 | 1.091221 |
| C11 | H34 | 1.089298 |
| C12 | C14 | 1.327181 |
| C12 | H37 | 1.083534 |
| C15 | H38 | 1.094566 |
| C15 | C17 | 1.462688 |
| C15 | C16 | 1.508460 |
| C16 | C19 | 1.390983 |
| C16 | C18 | 1.387389 |
| C18 | H39 | 1.082614 |
| C18 | C20 | 1.389077 |
| C19 | C21 | 1.385320 |
| C19 | H40 | 1.083281 |
| C20 | C22 | 1.387438 |
| C21 | H41 | 1.082026 |
| C21 | C22 | 1.387292 |
| C22 | H42 | 1.082678 |
| C23 | C24 | 1.387761 |
| C23 | C25 | 1.390840 |
| C24 | H43 | 1.083328 |
| C24 | C26 | 1.387730 |
| C25 | H44 | 1.083072 |
| C25 | C27 | 1.387249 |
| C26 | H45 | 1.082564 |
| C26 | C28 | 1.388192 |
| C27 | H46 | 1.082820 |
| C27 | C28 | 1.388718 |
| C28 | H47 | 1.082139 |
Solvation input
| CPCM Dielectric | -0.03046782Eh |
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 | -2050.68629267 | Eh |
| Nuclear Repulsion | 2766.18587149 | Eh |
| Electronic Energy | -4816.87216416 | Eh |
| One Electron Energy | -8307.49719558 | Eh |
| Two Electron Energy | 3490.62503142 | Eh |
| Potential Energy | -4095.15300009 | Eh |
| Kinetic Energy | 2044.46670742 | Eh |
| Virial Ratio | 2.00304216 | |
| Dispersion correction | -0.025175466 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.03625 | 8.96177 | 0.92552 |
| y | 28.39849 | -27.64945 | 0.74904 |
| z | -16.49830 | 14.81542 | -1.68288 |
| μ [Debye] | 5.23989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68629267 | Eh |
| Final Single Point Energy | -2050.71146814 | |
| CPCM Dielectric | -0.03046782 | Eh |
| Nuclear Repulsion | 2766.18587149 | Eh |
| Dispersion correction | -0.025175466 | Eh |
Report data
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