GENERAL INFO
| Title: | Cypermethrin_beta_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457291 |
| 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 | 1.720200 |
| Cl2 | C14 | 1.721808 |
| O3 | C15 | 1.416742 |
| O3 | C13 | 1.346974 |
| O4 | C13 | 1.203219 |
| O5 | C20 | 1.366739 |
| O5 | C23 | 1.365788 |
| N6 | C17 | 1.148280 |
| C7 | C10 | 1.509342 |
| C7 | C8 | 1.492378 |
| C7 | C11 | 1.509939 |
| C7 | C9 | 1.515153 |
| C8 | C12 | 1.471112 |
| C8 | H29 | 1.085303 |
| C8 | C9 | 1.528151 |
| C9 | C13 | 1.470067 |
| C9 | H30 | 1.083597 |
| C10 | H33 | 1.087189 |
| C10 | H32 | 1.091794 |
| C10 | H31 | 1.091508 |
| C11 | H34 | 1.091575 |
| C11 | H35 | 1.091180 |
| C11 | H36 | 1.090026 |
| C12 | C14 | 1.327027 |
| C12 | H37 | 1.083417 |
| C15 | C16 | 1.514118 |
| C15 | C17 | 1.464833 |
| C15 | H38 | 1.095677 |
| C16 | C19 | 1.386760 |
| C16 | C18 | 1.388522 |
| C18 | H39 | 1.083322 |
| C18 | C20 | 1.384885 |
| C19 | C21 | 1.387801 |
| C19 | H40 | 1.082998 |
| C20 | C22 | 1.389335 |
| C21 | H41 | 1.081954 |
| C21 | C22 | 1.385319 |
| C22 | H42 | 1.082920 |
| C23 | C24 | 1.390281 |
| C23 | C25 | 1.389605 |
| C24 | H43 | 1.082772 |
| C24 | C26 | 1.388822 |
| C25 | H44 | 1.083049 |
| C25 | C27 | 1.385815 |
| C26 | H45 | 1.082567 |
| C26 | C28 | 1.387347 |
| C27 | H46 | 1.082531 |
| C27 | C28 | 1.388958 |
| C28 | H47 | 1.081866 |
Solvation input
| CPCM Dielectric | -0.03205963Eh |
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 | -2050.68452945 | Eh |
| Nuclear Repulsion | 2885.63975883 | Eh |
| Electronic Energy | -4936.32428828 | Eh |
| One Electron Energy | -8547.22950592 | Eh |
| Two Electron Energy | 3610.90521764 | Eh |
| Potential Energy | -4095.15969314 | Eh |
| Kinetic Energy | 2044.47516369 | Eh |
| Virial Ratio | 2.00303714 | |
| Dispersion correction | -0.026466771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.49392 | -7.44147 | -0.94755 |
| y | -11.16460 | 10.44339 | -0.72120 |
| z | 13.87107 | -12.32598 | 1.54509 |
| μ [Debye] | 4.95833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68452945 | Eh |
| Final Single Point Energy | -2050.71099622 | |
| CPCM Dielectric | -0.03205963 | Eh |
| Nuclear Repulsion | 2885.63975883 | Eh |
| Dispersion correction | -0.026466771 | Eh |
Report data
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