GENERAL INFO
| Title: | Cypermethrin_beta_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457211 |
| 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 | 1.721358 |
| Cl2 | C14 | 1.719572 |
| O3 | C15 | 1.423403 |
| O3 | C13 | 1.344268 |
| O4 | C13 | 1.204334 |
| O5 | C23 | 1.369088 |
| O5 | C20 | 1.361963 |
| N6 | C17 | 1.148455 |
| C7 | C10 | 1.508147 |
| C7 | C11 | 1.509291 |
| C7 | C9 | 1.521490 |
| C7 | C8 | 1.487473 |
| C8 | C12 | 1.479253 |
| C8 | H29 | 1.087441 |
| C8 | C9 | 1.516515 |
| C9 | H30 | 1.083891 |
| C9 | C13 | 1.469354 |
| C10 | H32 | 1.091453 |
| C10 | H31 | 1.091465 |
| C10 | H33 | 1.087459 |
| C11 | H34 | 1.091781 |
| C11 | H36 | 1.090563 |
| C11 | H35 | 1.091211 |
| C12 | C14 | 1.325868 |
| C12 | H37 | 1.084061 |
| C15 | H38 | 1.094350 |
| C15 | C17 | 1.463775 |
| C15 | C16 | 1.510800 |
| C16 | C18 | 1.386590 |
| C16 | C19 | 1.390611 |
| C18 | C20 | 1.390013 |
| C18 | H39 | 1.083114 |
| C19 | H40 | 1.083200 |
| C19 | C21 | 1.385540 |
| C20 | C22 | 1.387806 |
| C21 | H41 | 1.081941 |
| C21 | C22 | 1.386662 |
| C22 | H42 | 1.082797 |
| C23 | C24 | 1.389403 |
| C23 | C25 | 1.387270 |
| C24 | C26 | 1.387274 |
| C24 | H43 | 1.083035 |
| C25 | C27 | 1.387592 |
| C25 | H44 | 1.082883 |
| C26 | H45 | 1.082332 |
| C26 | C28 | 1.388738 |
| C27 | C28 | 1.387757 |
| C27 | H46 | 1.082371 |
| C28 | H47 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.02968972Eh |
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 | -2050.68411990 | Eh |
| Nuclear Repulsion | 2815.18001683 | Eh |
| Electronic Energy | -4865.86413673 | Eh |
| One Electron Energy | -8406.32207917 | Eh |
| Two Electron Energy | 3540.45794244 | Eh |
| Potential Energy | -4095.17101535 | Eh |
| Kinetic Energy | 2044.48689545 | Eh |
| Virial Ratio | 2.00303119 | |
| Dispersion correction | -0.025669379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.79183 | -4.25509 | -1.46326 |
| y | -1.84363 | 1.20954 | -0.63409 |
| z | 26.89955 | -26.27044 | 0.62911 |
| μ [Debye] | 4.35751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6841199 | Eh |
| Final Single Point Energy | -2050.70978928 | |
| CPCM Dielectric | -0.02968972 | Eh |
| Nuclear Repulsion | 2815.18001683 | Eh |
| Dispersion correction | -0.025669379 | Eh |
Report data
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