GENERAL INFO
| Title: | Cypermethrin_beta_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457486 |
| 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 | 1.720193 |
| Cl2 | C14 | 1.719116 |
| O3 | C15 | 1.423778 |
| O3 | C13 | 1.346498 |
| O4 | C13 | 1.206473 |
| O5 | C20 | 1.368749 |
| O5 | C23 | 1.374909 |
| N6 | C17 | 1.149971 |
| C7 | C10 | 1.507844 |
| C7 | C9 | 1.522269 |
| C7 | C11 | 1.509007 |
| C7 | C8 | 1.485413 |
| C8 | C12 | 1.478008 |
| C8 | H29 | 1.086869 |
| C8 | C9 | 1.520768 |
| C9 | H30 | 1.083544 |
| C9 | C13 | 1.468186 |
| C10 | H33 | 1.091121 |
| C10 | H32 | 1.090810 |
| C10 | H31 | 1.087095 |
| C11 | H36 | 1.091422 |
| C11 | H35 | 1.090091 |
| C11 | H34 | 1.090706 |
| C12 | C14 | 1.325697 |
| C12 | H37 | 1.083618 |
| C15 | C17 | 1.462869 |
| C15 | H38 | 1.094619 |
| C15 | C16 | 1.510539 |
| C16 | C19 | 1.390309 |
| C16 | C18 | 1.385085 |
| C18 | H39 | 1.083018 |
| C18 | C20 | 1.388363 |
| C19 | H40 | 1.082734 |
| C19 | C21 | 1.385868 |
| C20 | C22 | 1.386739 |
| C21 | H41 | 1.081596 |
| C21 | C22 | 1.387778 |
| C22 | H42 | 1.082420 |
| C23 | C24 | 1.389937 |
| C23 | C25 | 1.387064 |
| C24 | H43 | 1.082725 |
| C24 | C26 | 1.387328 |
| C25 | H44 | 1.082460 |
| C25 | C27 | 1.387790 |
| C26 | C28 | 1.388543 |
| C26 | H45 | 1.081935 |
| C27 | H46 | 1.081988 |
| C27 | C28 | 1.387883 |
| C28 | H47 | 1.081627 |
Solvation input
| CPCM Dielectric | -0.03532496Eh |
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 | -2050.67030283 | Eh |
| Nuclear Repulsion | 2852.25758403 | Eh |
| Electronic Energy | -4902.92788685 | Eh |
| One Electron Energy | -8480.35546140 | Eh |
| Two Electron Energy | 3577.42757454 | Eh |
| Potential Energy | -4095.14106403 | Eh |
| Kinetic Energy | 2044.47076120 | Eh |
| Virial Ratio | 2.00303235 | |
| Dispersion correction | -0.026443765 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.32537 | 1.16413 | -2.16123 |
| y | -1.86429 | 1.10578 | -0.75852 |
| z | 28.68209 | -27.80983 | 0.87226 |
| μ [Debye] | 6.22980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67030283 | Eh |
| Final Single Point Energy | -2050.69674659 | |
| CPCM Dielectric | -0.03532496 | Eh |
| Nuclear Repulsion | 2852.25758403 | Eh |
| Dispersion correction | -0.026443765 | Eh |
Report data
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