GENERAL INFO
| Title: | Cypermethrin_zeta_CONF263_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458268 |
| 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 | 1.719267 |
| Cl2 | C14 | 1.720124 |
| O3 | C15 | 1.420750 |
| O3 | C13 | 1.345487 |
| O4 | C13 | 1.206042 |
| O5 | C20 | 1.365071 |
| O5 | C23 | 1.373116 |
| N6 | C17 | 1.150111 |
| C7 | C8 | 1.489404 |
| C7 | C11 | 1.508403 |
| C7 | C9 | 1.526306 |
| C7 | C10 | 1.507819 |
| C8 | H29 | 1.087304 |
| C8 | C12 | 1.479474 |
| C8 | C9 | 1.508941 |
| C9 | H30 | 1.083972 |
| C9 | C13 | 1.468667 |
| C10 | H33 | 1.091554 |
| C10 | H31 | 1.091183 |
| C10 | H32 | 1.087910 |
| C11 | H35 | 1.090188 |
| C11 | H36 | 1.091365 |
| C11 | H34 | 1.090787 |
| C12 | C14 | 1.324618 |
| C12 | H37 | 1.084074 |
| C15 | C16 | 1.512022 |
| C15 | C17 | 1.463534 |
| C15 | H38 | 1.094933 |
| C16 | C19 | 1.389198 |
| C16 | C18 | 1.386850 |
| C18 | H39 | 1.083112 |
| C18 | C20 | 1.389443 |
| C19 | H40 | 1.082492 |
| C19 | C21 | 1.385931 |
| C20 | C22 | 1.388531 |
| C21 | H41 | 1.081628 |
| C21 | C22 | 1.385666 |
| C22 | H42 | 1.082440 |
| C23 | C24 | 1.387624 |
| C23 | C25 | 1.389457 |
| C24 | C26 | 1.387449 |
| C24 | H43 | 1.082829 |
| C25 | C27 | 1.387980 |
| C25 | H44 | 1.082737 |
| C26 | H45 | 1.082129 |
| C26 | C28 | 1.388241 |
| C27 | C28 | 1.388803 |
| C27 | H46 | 1.082121 |
| C28 | H47 | 1.081789 |
Solvation input
| CPCM Dielectric | -0.03575413Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67016016 | Eh |
| Nuclear Repulsion | 2754.53866939 | Eh |
| Electronic Energy | -4805.20882955 | Eh |
| One Electron Energy | -8284.66055745 | Eh |
| Two Electron Energy | 3479.45172791 | Eh |
| Potential Energy | -4095.13470903 | Eh |
| Kinetic Energy | 2044.46454887 | Eh |
| Virial Ratio | 2.00303532 | |
| Dispersion correction | -0.024826477 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.64474 | -6.99137 | -1.34663 |
| y | -27.83984 | 27.58401 | -0.25583 |
| z | -20.44209 | 18.47942 | -1.96268 |
| μ [Debye] | 6.08492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67016016 | Eh |
| Final Single Point Energy | -2050.69498664 | |
| CPCM Dielectric | -0.03575413 | Eh |
| Nuclear Repulsion | 2754.53866939 | Eh |
| Dispersion correction | -0.024826477 | Eh |
Report data
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