GENERAL INFO
| Title: | Cypermethrin_zeta_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458215 |
| 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 | 1.719668 |
| Cl2 | C14 | 1.723152 |
| O3 | C13 | 1.340544 |
| O3 | C15 | 1.418025 |
| O4 | C13 | 1.206531 |
| O5 | C20 | 1.366386 |
| O5 | C23 | 1.373278 |
| N6 | C17 | 1.149970 |
| C7 | C8 | 1.498779 |
| C7 | C11 | 1.508862 |
| C7 | C9 | 1.516328 |
| C7 | C10 | 1.508384 |
| C8 | H29 | 1.082666 |
| C8 | C12 | 1.466827 |
| C8 | C9 | 1.520167 |
| C9 | H30 | 1.084114 |
| C9 | C13 | 1.472512 |
| C10 | H33 | 1.091190 |
| C10 | H32 | 1.087640 |
| C10 | H31 | 1.091111 |
| C11 | H35 | 1.091126 |
| C11 | H34 | 1.089122 |
| C11 | H36 | 1.091011 |
| C12 | H37 | 1.083262 |
| C12 | C14 | 1.327679 |
| C15 | C17 | 1.463542 |
| C15 | H38 | 1.095112 |
| C15 | C16 | 1.513404 |
| C16 | C18 | 1.390538 |
| C16 | C19 | 1.386357 |
| C18 | C20 | 1.387760 |
| C18 | H39 | 1.083721 |
| C19 | H40 | 1.082352 |
| C19 | C21 | 1.387574 |
| C20 | C22 | 1.389665 |
| C21 | C22 | 1.384620 |
| C21 | H41 | 1.081528 |
| C22 | H42 | 1.082361 |
| C23 | C25 | 1.388533 |
| C23 | C24 | 1.388610 |
| C24 | C26 | 1.388568 |
| C24 | H43 | 1.082477 |
| C25 | H44 | 1.082682 |
| C25 | C27 | 1.386107 |
| C26 | H45 | 1.082154 |
| C26 | C28 | 1.387653 |
| C27 | H46 | 1.082033 |
| C27 | C28 | 1.387849 |
| C28 | H47 | 1.081690 |
Solvation input
| CPCM Dielectric | -0.03722820Eh |
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 | -2050.66863738 | Eh |
| Nuclear Repulsion | 2946.40250469 | Eh |
| Electronic Energy | -4997.07114207 | Eh |
| One Electron Energy | -8668.49592165 | Eh |
| Two Electron Energy | 3671.42477958 | Eh |
| Potential Energy | -4095.13367360 | Eh |
| Kinetic Energy | 2044.46503623 | Eh |
| Virial Ratio | 2.00303434 | |
| Dispersion correction | -0.028611201 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.22008 | -11.51587 | -0.29579 |
| y | 12.58087 | -11.46583 | 1.11504 |
| z | 1.69751 | -0.79725 | 0.90026 |
| μ [Debye] | 3.71943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66863738 | Eh |
| Final Single Point Energy | -2050.69724858 | |
| CPCM Dielectric | -0.0372282 | Eh |
| Nuclear Repulsion | 2946.40250469 | Eh |
| Dispersion correction | -0.028611201 | Eh |
Report data
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