GENERAL INFO
| Title: | Cypermethrin_beta_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457339 |
| 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 | 1.720710 |
| Cl2 | C14 | 1.722738 |
| O3 | C15 | 1.413594 |
| O3 | C13 | 1.348020 |
| O4 | C13 | 1.204375 |
| O5 | C20 | 1.364543 |
| O5 | C23 | 1.379302 |
| N6 | C17 | 1.149926 |
| C7 | C9 | 1.516377 |
| C7 | C10 | 1.508241 |
| C7 | C8 | 1.499688 |
| C7 | C11 | 1.509246 |
| C8 | C9 | 1.519314 |
| C8 | H29 | 1.084229 |
| C8 | C12 | 1.467447 |
| C9 | H30 | 1.083630 |
| C9 | C13 | 1.470168 |
| C10 | H32 | 1.091188 |
| C10 | H33 | 1.087498 |
| C10 | H31 | 1.091178 |
| C11 | H36 | 1.090932 |
| C11 | H34 | 1.088733 |
| C11 | H35 | 1.091036 |
| C12 | H37 | 1.083238 |
| C12 | C14 | 1.326642 |
| C15 | H38 | 1.095809 |
| C15 | C16 | 1.517920 |
| C15 | C17 | 1.464204 |
| C16 | C19 | 1.388217 |
| C16 | C18 | 1.387450 |
| C18 | C20 | 1.390200 |
| C18 | H39 | 1.081345 |
| C19 | C21 | 1.386374 |
| C19 | H40 | 1.083428 |
| C20 | C22 | 1.389472 |
| C21 | H41 | 1.081755 |
| C21 | C22 | 1.384873 |
| C22 | H42 | 1.082422 |
| C23 | C24 | 1.387720 |
| C23 | C25 | 1.385668 |
| C24 | H43 | 1.083021 |
| C24 | C26 | 1.387593 |
| C25 | H44 | 1.082544 |
| C25 | C27 | 1.388534 |
| C26 | C28 | 1.389166 |
| C26 | H45 | 1.082017 |
| C27 | H46 | 1.081899 |
| C27 | C28 | 1.387924 |
| C28 | H47 | 1.081733 |
Solvation input
| CPCM Dielectric | -0.03639260Eh |
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 | -2050.67255973 | Eh |
| Nuclear Repulsion | 2898.58226810 | Eh |
| Electronic Energy | -4949.25482783 | Eh |
| One Electron Energy | -8572.47303852 | Eh |
| Two Electron Energy | 3623.21821069 | Eh |
| Potential Energy | -4095.11457502 | Eh |
| Kinetic Energy | 2044.44201529 | Eh |
| Virial Ratio | 2.00304755 | |
| Dispersion correction | -0.027611104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.84806 | -10.98457 | -1.13651 |
| y | -13.79353 | 12.98479 | -0.80874 |
| z | -7.75255 | 7.71258 | -0.03997 |
| μ [Debye] | 3.54698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67255973 | Eh |
| Final Single Point Energy | -2050.70017083 | |
| CPCM Dielectric | -0.0363926 | Eh |
| Nuclear Repulsion | 2898.5822681 | Eh |
| Dispersion correction | -0.027611104 | Eh |
Report data
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