GENERAL INFO
| Title: | Cypermethrin_zeta_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420869 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721611 |
| Cl2 | C14 | 1.722681 |
| O3 | C13 | 1.343949 |
| O3 | C15 | 1.422259 |
| O4 | C13 | 1.205258 |
| O5 | C23 | 1.373636 |
| O5 | C20 | 1.365771 |
| N6 | C17 | 1.150144 |
| C7 | C11 | 1.508507 |
| C7 | C8 | 1.503244 |
| C7 | C9 | 1.517881 |
| C7 | C10 | 1.508765 |
| C8 | H29 | 1.084025 |
| C8 | C12 | 1.467998 |
| C8 | C9 | 1.512268 |
| C9 | C13 | 1.471673 |
| C9 | H30 | 1.084239 |
| C10 | H33 | 1.091118 |
| C10 | H31 | 1.088096 |
| C10 | H32 | 1.091939 |
| C11 | H35 | 1.089016 |
| C11 | H36 | 1.091409 |
| C11 | H34 | 1.091057 |
| C12 | H37 | 1.083442 |
| C12 | C14 | 1.326659 |
| C15 | C16 | 1.511503 |
| C15 | C17 | 1.463642 |
| C15 | H38 | 1.094807 |
| C16 | C19 | 1.389598 |
| C16 | C18 | 1.386467 |
| C18 | H39 | 1.083113 |
| C18 | C20 | 1.389511 |
| C19 | H40 | 1.082684 |
| C19 | C21 | 1.385808 |
| C20 | C22 | 1.388030 |
| C21 | H41 | 1.081592 |
| C21 | C22 | 1.386174 |
| C22 | H42 | 1.082383 |
| C23 | C24 | 1.387302 |
| C23 | C25 | 1.389396 |
| C24 | H43 | 1.082615 |
| C24 | C26 | 1.387630 |
| C25 | C27 | 1.387819 |
| C25 | H44 | 1.082709 |
| C26 | H45 | 1.082063 |
| C26 | C28 | 1.388008 |
| C27 | C28 | 1.388812 |
| C27 | H46 | 1.082047 |
| C28 | H47 | 1.081727 |
Solvation input
| CPCM Dielectric | -0.03697849Eh |
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 | -2050.67263057 | Eh |
| Nuclear Repulsion | 2722.85156383 | Eh |
| Electronic Energy | -4773.52419440 | Eh |
| One Electron Energy | -8220.98041122 | Eh |
| Two Electron Energy | 3447.45621681 | Eh |
| Potential Energy | -4095.12595561 | Eh |
| Kinetic Energy | 2044.45332503 | Eh |
| Virial Ratio | 2.00304204 | |
| Dispersion correction | -0.024177245 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.95874 | -18.40583 | -0.44710 |
| y | -22.89139 | 22.84326 | -0.04813 |
| z | -12.26401 | 10.86044 | -1.40357 |
| μ [Debye] | 3.74621 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67263057 | Eh |
| Final Single Point Energy | -2050.69680782 | |
| CPCM Dielectric | -0.03697849 | Eh |
| Nuclear Repulsion | 2722.85156383 | Eh |
| Dispersion correction | -0.024177245 | Eh |
Report data
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