GENERAL INFO
| Title: | Cypermethrin_beta_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457316 |
| 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 | 1.721041 |
| Cl2 | C14 | 1.722549 |
| O3 | C13 | 1.342830 |
| O3 | C15 | 1.426096 |
| O4 | C13 | 1.204142 |
| O5 | C23 | 1.368806 |
| O5 | C20 | 1.363114 |
| N6 | C17 | 1.148249 |
| C7 | C8 | 1.498981 |
| C7 | C10 | 1.508844 |
| C7 | C11 | 1.509806 |
| C7 | C9 | 1.515303 |
| C8 | H29 | 1.084090 |
| C8 | C9 | 1.522263 |
| C8 | C12 | 1.466962 |
| C9 | H30 | 1.083995 |
| C9 | C13 | 1.472109 |
| C10 | H33 | 1.091482 |
| C10 | H32 | 1.091652 |
| C10 | H31 | 1.087196 |
| C11 | H34 | 1.091588 |
| C11 | H36 | 1.089346 |
| C11 | H35 | 1.091277 |
| C12 | H37 | 1.083329 |
| C12 | C14 | 1.327162 |
| C15 | C17 | 1.463635 |
| C15 | H38 | 1.094711 |
| C15 | C16 | 1.509769 |
| C16 | C18 | 1.386284 |
| C16 | C19 | 1.390640 |
| C18 | C20 | 1.388854 |
| C18 | H39 | 1.082882 |
| C19 | H40 | 1.083319 |
| C19 | C21 | 1.385491 |
| C20 | C22 | 1.387307 |
| C21 | C22 | 1.387057 |
| C21 | H41 | 1.081908 |
| C22 | H42 | 1.082767 |
| C23 | C24 | 1.388469 |
| C23 | C25 | 1.390351 |
| C24 | H43 | 1.082949 |
| C24 | C26 | 1.387061 |
| C25 | C27 | 1.387998 |
| C25 | H44 | 1.082768 |
| C26 | H45 | 1.082398 |
| C26 | C28 | 1.388216 |
| C27 | C28 | 1.388349 |
| C27 | H46 | 1.082454 |
| C28 | H47 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03032935Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68613991 | Eh |
| Nuclear Repulsion | 2776.61370504 | Eh |
| Electronic Energy | -4827.29984495 | Eh |
| One Electron Energy | -8328.66118734 | Eh |
| Two Electron Energy | 3501.36134239 | Eh |
| Potential Energy | -4095.15830179 | Eh |
| Kinetic Energy | 2044.47216188 | Eh |
| Virial Ratio | 2.00303940 | |
| Dispersion correction | -0.023927065 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98722 | -9.22295 | -1.23574 |
| y | -2.81593 | 2.16918 | -0.64676 |
| z | 23.62253 | -23.13556 | 0.48697 |
| μ [Debye] | 3.75505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68613991 | Eh |
| Final Single Point Energy | -2050.71006697 | |
| CPCM Dielectric | -0.03032935 | Eh |
| Nuclear Repulsion | 2776.61370504 | Eh |
| Dispersion correction | -0.023927065 | Eh |
Report data
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