GENERAL INFO
| Title: | Cypermethrin_zeta_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458329 |
| 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 | 1.721458 |
| Cl2 | C14 | 1.722857 |
| O3 | C15 | 1.421368 |
| O3 | C13 | 1.345157 |
| O4 | C13 | 1.204812 |
| O5 | C20 | 1.368230 |
| O5 | C23 | 1.374795 |
| N6 | C17 | 1.149946 |
| C7 | C8 | 1.503193 |
| C7 | C9 | 1.518620 |
| C7 | C10 | 1.508618 |
| C7 | C11 | 1.508801 |
| C8 | C12 | 1.467992 |
| C8 | H29 | 1.084126 |
| C8 | C9 | 1.511435 |
| C9 | H30 | 1.084247 |
| C9 | C13 | 1.470681 |
| C10 | H32 | 1.092004 |
| C10 | H31 | 1.087919 |
| C10 | H33 | 1.091173 |
| C11 | H35 | 1.091343 |
| C11 | H36 | 1.090999 |
| C11 | H34 | 1.088772 |
| C12 | C14 | 1.326516 |
| C12 | H37 | 1.083583 |
| C15 | H38 | 1.095016 |
| C15 | C17 | 1.463703 |
| C15 | C16 | 1.512123 |
| C16 | C18 | 1.389851 |
| C16 | C19 | 1.386333 |
| C18 | H39 | 1.083482 |
| C18 | C20 | 1.385684 |
| C19 | H40 | 1.082304 |
| C19 | C21 | 1.388474 |
| C20 | C22 | 1.390892 |
| C21 | C22 | 1.385236 |
| C21 | H41 | 1.081577 |
| C22 | H42 | 1.082378 |
| C23 | C25 | 1.389284 |
| C23 | C24 | 1.386783 |
| C24 | H43 | 1.082602 |
| C24 | C26 | 1.388153 |
| C25 | H44 | 1.082864 |
| C25 | C27 | 1.387464 |
| C26 | C28 | 1.387900 |
| C26 | H45 | 1.082108 |
| C27 | C28 | 1.389019 |
| C27 | H46 | 1.082120 |
| C28 | H47 | 1.081727 |
Solvation input
| CPCM Dielectric | -0.03723871Eh |
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 | -2050.67277471 | Eh |
| Nuclear Repulsion | 2696.40096454 | Eh |
| Electronic Energy | -4747.07373926 | Eh |
| One Electron Energy | -8168.22763973 | Eh |
| Two Electron Energy | 3421.15390048 | Eh |
| Potential Energy | -4095.12423852 | Eh |
| Kinetic Energy | 2044.45146380 | Eh |
| Virial Ratio | 2.00304302 | |
| Dispersion correction | -0.024096158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.33944 | -0.42135 | -0.76080 |
| y | -42.57334 | 41.34542 | -1.22792 |
| z | 7.07434 | -6.02912 | 1.04521 |
| μ [Debye] | 4.53202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67277471 | Eh |
| Final Single Point Energy | -2050.69687087 | |
| CPCM Dielectric | -0.03723871 | Eh |
| Nuclear Repulsion | 2696.40096454 | Eh |
| Dispersion correction | -0.024096158 | Eh |
Report data
This HTML file
