GENERAL INFO
| Title: | Cypermethrin_beta_CONF329_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457433 |
| 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 | 1.721874 |
| Cl2 | C14 | 1.722664 |
| O3 | C13 | 1.338303 |
| O3 | C15 | 1.426236 |
| O4 | C13 | 1.205990 |
| O5 | C20 | 1.368178 |
| O5 | C23 | 1.374123 |
| N6 | C17 | 1.149907 |
| C7 | C10 | 1.509339 |
| C7 | C9 | 1.514692 |
| C7 | C11 | 1.508555 |
| C7 | C8 | 1.506325 |
| C8 | C9 | 1.511718 |
| C8 | C12 | 1.468231 |
| C8 | H29 | 1.083217 |
| C9 | H30 | 1.084659 |
| C9 | C13 | 1.475739 |
| C10 | H31 | 1.091512 |
| C10 | H33 | 1.088387 |
| C10 | H32 | 1.091098 |
| C11 | H35 | 1.091057 |
| C11 | H34 | 1.091315 |
| C11 | H36 | 1.089074 |
| C12 | H37 | 1.083567 |
| C12 | C14 | 1.326832 |
| C15 | C16 | 1.508712 |
| C15 | C17 | 1.463142 |
| C15 | H38 | 1.094213 |
| C16 | C19 | 1.387638 |
| C16 | C18 | 1.390368 |
| C18 | C20 | 1.386717 |
| C18 | H39 | 1.084117 |
| C19 | C21 | 1.387669 |
| C19 | H40 | 1.081863 |
| C20 | C22 | 1.388753 |
| C21 | H41 | 1.081365 |
| C21 | C22 | 1.384779 |
| C22 | H42 | 1.082361 |
| C23 | C24 | 1.389409 |
| C23 | C25 | 1.387121 |
| C24 | H43 | 1.082662 |
| C24 | C26 | 1.387503 |
| C25 | H44 | 1.082366 |
| C25 | C27 | 1.387734 |
| C26 | H45 | 1.081921 |
| C26 | C28 | 1.388666 |
| C27 | C28 | 1.387747 |
| C27 | H46 | 1.081968 |
| C28 | H47 | 1.081661 |
Solvation input
| CPCM Dielectric | -0.03736876Eh |
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 | -2050.67086320 | Eh |
| Nuclear Repulsion | 2780.18494669 | Eh |
| Electronic Energy | -4830.85580989 | Eh |
| One Electron Energy | -8335.70345052 | Eh |
| Two Electron Energy | 3504.84764064 | Eh |
| Potential Energy | -4095.12793210 | Eh |
| Kinetic Energy | 2044.45706891 | Eh |
| Virial Ratio | 2.00303934 | |
| Dispersion correction | -0.025300147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.06379 | -18.67470 | 0.38909 |
| y | 13.24114 | -13.68528 | -0.44414 |
| z | 23.56594 | -21.74830 | 1.81764 |
| μ [Debye] | 4.85773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6708632 | Eh |
| Final Single Point Energy | -2050.69616334 | |
| CPCM Dielectric | -0.03736876 | Eh |
| Nuclear Repulsion | 2780.18494669 | Eh |
| Dispersion correction | -0.025300147 | Eh |
Report data
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