GENERAL INFO
| Title: | Cypermethrin_beta_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457181 |
| 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 | 1.722340 |
| Cl2 | C14 | 1.722516 |
| O3 | C13 | 1.340524 |
| O3 | C15 | 1.425361 |
| O4 | C13 | 1.203328 |
| O5 | C20 | 1.361084 |
| O5 | C23 | 1.372430 |
| N6 | C17 | 1.148272 |
| C7 | C10 | 1.509425 |
| C7 | C9 | 1.515274 |
| C7 | C11 | 1.508872 |
| C7 | C8 | 1.506785 |
| C8 | C9 | 1.511103 |
| C8 | C12 | 1.468200 |
| C8 | H29 | 1.083271 |
| C9 | H30 | 1.084861 |
| C9 | C13 | 1.477293 |
| C10 | H32 | 1.091607 |
| C10 | H33 | 1.089077 |
| C10 | H31 | 1.091891 |
| C11 | H35 | 1.091492 |
| C11 | H34 | 1.091653 |
| C11 | H36 | 1.089364 |
| C12 | H37 | 1.083695 |
| C12 | C14 | 1.327012 |
| C15 | C16 | 1.506500 |
| C15 | C17 | 1.464505 |
| C15 | H38 | 1.093428 |
| C16 | C18 | 1.391037 |
| C16 | C19 | 1.386625 |
| C18 | C20 | 1.386930 |
| C18 | H39 | 1.084084 |
| C19 | H40 | 1.082446 |
| C19 | C21 | 1.388883 |
| C20 | C22 | 1.391467 |
| C21 | H41 | 1.081929 |
| C21 | C22 | 1.383736 |
| C22 | H42 | 1.082769 |
| C23 | C25 | 1.385827 |
| C23 | C24 | 1.389491 |
| C24 | H43 | 1.083403 |
| C24 | C26 | 1.386867 |
| C25 | H44 | 1.082864 |
| C25 | C27 | 1.388648 |
| C26 | C28 | 1.389291 |
| C26 | H45 | 1.082133 |
| C27 | C28 | 1.387539 |
| C27 | H46 | 1.082379 |
| C28 | H47 | 1.082088 |
Solvation input
| CPCM Dielectric | -0.03178000Eh |
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 | -2050.68359078 | Eh |
| Nuclear Repulsion | 2865.94506235 | Eh |
| Electronic Energy | -4916.62865313 | Eh |
| One Electron Energy | -8506.61245143 | Eh |
| Two Electron Energy | 3589.98379830 | Eh |
| Potential Energy | -4095.14893040 | Eh |
| Kinetic Energy | 2044.46533962 | Eh |
| Virial Ratio | 2.00304150 | |
| Dispersion correction | -0.027317596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.26995 | -15.67033 | -0.40038 |
| y | 0.08115 | -0.52490 | -0.44376 |
| z | 22.89662 | -20.42760 | 2.46901 |
| μ [Debye] | 6.45700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68359078 | Eh |
| Final Single Point Energy | -2050.71090838 | |
| CPCM Dielectric | -0.03178 | Eh |
| Nuclear Repulsion | 2865.94506235 | Eh |
| Dispersion correction | -0.027317596 | Eh |
Report data
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