GENERAL INFO
| Title: | Cypermethrin_zeta_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458282 |
| 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 | 1.721501 |
| Cl2 | C14 | 1.722810 |
| O3 | C15 | 1.411898 |
| O3 | C13 | 1.349659 |
| O4 | C13 | 1.203772 |
| O5 | C20 | 1.368380 |
| O5 | C23 | 1.375618 |
| N6 | C17 | 1.149942 |
| C7 | C8 | 1.499444 |
| C7 | C10 | 1.508631 |
| C7 | C11 | 1.509578 |
| C7 | C9 | 1.517850 |
| C8 | H29 | 1.084102 |
| C8 | C12 | 1.467879 |
| C8 | C9 | 1.519846 |
| C9 | C13 | 1.470137 |
| C9 | H30 | 1.083832 |
| C10 | H31 | 1.086499 |
| C10 | H33 | 1.090530 |
| C10 | H32 | 1.090976 |
| C11 | H35 | 1.091508 |
| C11 | H34 | 1.091081 |
| C11 | H36 | 1.088772 |
| C12 | C14 | 1.326831 |
| C12 | H37 | 1.083512 |
| C15 | C16 | 1.516833 |
| C15 | C17 | 1.465366 |
| C15 | H38 | 1.094976 |
| C16 | C19 | 1.391016 |
| C16 | C18 | 1.385623 |
| C18 | H39 | 1.081827 |
| C18 | C20 | 1.391016 |
| C19 | H40 | 1.083559 |
| C19 | C21 | 1.384534 |
| C20 | C22 | 1.385685 |
| C21 | H41 | 1.081656 |
| C21 | C22 | 1.387274 |
| C22 | H42 | 1.082239 |
| C23 | C25 | 1.386253 |
| C23 | C24 | 1.389293 |
| C24 | H43 | 1.082878 |
| C24 | C26 | 1.387355 |
| C25 | H44 | 1.082596 |
| C25 | C27 | 1.388524 |
| C26 | H45 | 1.082038 |
| C26 | C28 | 1.389448 |
| C27 | C28 | 1.387809 |
| C27 | H46 | 1.082111 |
| C28 | H47 | 1.081741 |
Solvation input
| CPCM Dielectric | -0.03588619Eh |
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 | -2050.67164105 | Eh |
| Nuclear Repulsion | 2774.70871882 | Eh |
| Electronic Energy | -4825.38035987 | Eh |
| One Electron Energy | -8323.97902693 | Eh |
| Two Electron Energy | 3498.59866706 | Eh |
| Potential Energy | -4095.11033037 | Eh |
| Kinetic Energy | 2044.43868933 | Eh |
| Virial Ratio | 2.00304873 | |
| Dispersion correction | -0.025662661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.61981 | -3.96226 | -1.34245 |
| y | -33.24676 | 31.64993 | -1.59683 |
| z | 18.49460 | -16.97253 | 1.52206 |
| μ [Debye] | 6.56391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67164105 | Eh |
| Final Single Point Energy | -2050.69730371 | |
| CPCM Dielectric | -0.03588619 | Eh |
| Nuclear Repulsion | 2774.70871882 | Eh |
| Dispersion correction | -0.025662661 | Eh |
Report data
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