GENERAL INFO
| Title: | Cypermethrin_zeta_CONF372_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458288 |
| 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 | 1.721439 |
| Cl2 | C14 | 1.722527 |
| O3 | C15 | 1.424636 |
| O3 | C13 | 1.337849 |
| O4 | C13 | 1.206711 |
| O5 | C23 | 1.374724 |
| O5 | C20 | 1.366430 |
| N6 | C17 | 1.150260 |
| C7 | C11 | 1.509365 |
| C7 | C8 | 1.502806 |
| C7 | C10 | 1.509685 |
| C7 | C9 | 1.516624 |
| C8 | C12 | 1.468464 |
| C8 | H29 | 1.082993 |
| C8 | C9 | 1.515776 |
| C9 | C13 | 1.472719 |
| C9 | H30 | 1.084265 |
| C10 | H33 | 1.087467 |
| C10 | H31 | 1.091600 |
| C10 | H32 | 1.091077 |
| C11 | H36 | 1.090913 |
| C11 | H34 | 1.088734 |
| C11 | H35 | 1.091303 |
| C12 | C14 | 1.326498 |
| C12 | H37 | 1.083404 |
| C15 | C16 | 1.511824 |
| C15 | C17 | 1.466057 |
| C15 | H38 | 1.092700 |
| C16 | C19 | 1.388216 |
| C16 | C18 | 1.391935 |
| C18 | H39 | 1.083765 |
| C18 | C20 | 1.387695 |
| C19 | H40 | 1.081133 |
| C19 | C21 | 1.387221 |
| C20 | C22 | 1.389463 |
| C21 | H41 | 1.081392 |
| C21 | C22 | 1.383680 |
| C22 | H42 | 1.082371 |
| C23 | C24 | 1.386437 |
| C23 | C25 | 1.388569 |
| C24 | H43 | 1.082508 |
| C24 | C26 | 1.388004 |
| C25 | H44 | 1.082349 |
| C25 | C27 | 1.387042 |
| C26 | H45 | 1.081839 |
| C26 | C28 | 1.387647 |
| C27 | C28 | 1.388917 |
| C27 | H46 | 1.082038 |
| C28 | H47 | 1.081523 |
Solvation input
| CPCM Dielectric | -0.04132740Eh |
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 | -2050.66995042 | Eh |
| Nuclear Repulsion | 2794.96146661 | Eh |
| Electronic Energy | -4845.63141703 | Eh |
| One Electron Energy | -8364.55696850 | Eh |
| Two Electron Energy | 3518.92555147 | Eh |
| Potential Energy | -4095.13285109 | Eh |
| Kinetic Energy | 2044.46290068 | Eh |
| Virial Ratio | 2.00303603 | |
| Dispersion correction | -0.026439393 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.91991 | -7.18297 | -2.26307 |
| y | -31.40030 | 29.42173 | -1.97857 |
| z | -14.60883 | 14.06033 | -0.54850 |
| μ [Debye] | 7.76688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66995042 | Eh |
| Final Single Point Energy | -2050.69638981 | |
| CPCM Dielectric | -0.0413274 | Eh |
| Nuclear Repulsion | 2794.96146661 | Eh |
| Dispersion correction | -0.026439393 | Eh |
Report data
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