GENERAL INFO
| Title: | Cypermethrin_zeta_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458303 |
| 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 | 1.721452 |
| Cl2 | C14 | 1.722078 |
| O3 | C15 | 1.425088 |
| O3 | C13 | 1.344613 |
| O4 | C13 | 1.205712 |
| O5 | C23 | 1.374409 |
| O5 | C20 | 1.369387 |
| N6 | C17 | 1.150352 |
| C7 | C9 | 1.519299 |
| C7 | C10 | 1.508756 |
| C7 | C8 | 1.502033 |
| C7 | C11 | 1.508916 |
| C8 | C9 | 1.512883 |
| C8 | C12 | 1.468696 |
| C8 | H29 | 1.084240 |
| C9 | C13 | 1.470622 |
| C9 | H30 | 1.084035 |
| C10 | H33 | 1.091207 |
| C10 | H31 | 1.087985 |
| C10 | H32 | 1.091792 |
| C11 | H35 | 1.089088 |
| C11 | H36 | 1.091354 |
| C11 | H34 | 1.090969 |
| C12 | C14 | 1.326597 |
| C12 | H37 | 1.083713 |
| C15 | C16 | 1.508977 |
| C15 | C17 | 1.463054 |
| C15 | H38 | 1.094511 |
| C16 | C19 | 1.391303 |
| C16 | C18 | 1.385177 |
| C18 | H39 | 1.083241 |
| C18 | C20 | 1.389058 |
| C19 | H40 | 1.083038 |
| C19 | C21 | 1.384892 |
| C20 | C22 | 1.385851 |
| C21 | H41 | 1.081630 |
| C21 | C22 | 1.388092 |
| C22 | H42 | 1.082422 |
| C23 | C24 | 1.387525 |
| C23 | C25 | 1.390529 |
| C24 | H43 | 1.083037 |
| C24 | C26 | 1.387597 |
| C25 | H44 | 1.083363 |
| C25 | C27 | 1.387558 |
| C26 | H45 | 1.082382 |
| C26 | C28 | 1.388723 |
| C27 | H46 | 1.082523 |
| C27 | C28 | 1.389205 |
| C28 | H47 | 1.081620 |
Solvation input
| CPCM Dielectric | -0.03685588Eh |
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 | -2050.67274955 | Eh |
| Nuclear Repulsion | 2754.86393716 | Eh |
| Electronic Energy | -4805.53668671 | Eh |
| One Electron Energy | -8284.98597838 | Eh |
| Two Electron Energy | 3479.44929167 | Eh |
| Potential Energy | -4095.12031813 | Eh |
| Kinetic Energy | 2044.44756858 | Eh |
| Virial Ratio | 2.00304492 | |
| Dispersion correction | -0.024861566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.22832 | -14.90653 | -0.67821 |
| y | -24.54123 | 24.27037 | -0.27086 |
| z | -13.76184 | 12.16864 | -1.59320 |
| μ [Debye] | 4.45477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67274955 | Eh |
| Final Single Point Energy | -2050.69761112 | |
| CPCM Dielectric | -0.03685588 | Eh |
| Nuclear Repulsion | 2754.86393716 | Eh |
| Dispersion correction | -0.024861566 | Eh |
Report data
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