GENERAL INFO
| Title: | Cypermethrin_beta_CONF145_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457182 |
| 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 | 1.721414 |
| Cl2 | C14 | 1.722745 |
| O3 | C13 | 1.342752 |
| O3 | C15 | 1.423795 |
| O4 | C13 | 1.203030 |
| O5 | C23 | 1.371987 |
| O5 | C20 | 1.361688 |
| N6 | C17 | 1.148410 |
| C7 | C8 | 1.504695 |
| C7 | C10 | 1.508481 |
| C7 | C11 | 1.508418 |
| C7 | C9 | 1.515898 |
| C8 | H29 | 1.084219 |
| C8 | C9 | 1.510346 |
| C8 | C12 | 1.468998 |
| C9 | H30 | 1.084800 |
| C9 | C13 | 1.475593 |
| C10 | H33 | 1.088596 |
| C10 | H32 | 1.091327 |
| C10 | H31 | 1.091859 |
| C11 | H35 | 1.091404 |
| C11 | H36 | 1.089394 |
| C11 | H34 | 1.091681 |
| C12 | C14 | 1.327188 |
| C12 | H37 | 1.083615 |
| C15 | H38 | 1.094397 |
| C15 | C17 | 1.464329 |
| C15 | C16 | 1.509282 |
| C16 | C19 | 1.385688 |
| C16 | C18 | 1.390631 |
| C18 | C20 | 1.386657 |
| C18 | H39 | 1.084070 |
| C19 | C21 | 1.388785 |
| C19 | H40 | 1.082323 |
| C20 | C22 | 1.391066 |
| C21 | C22 | 1.383780 |
| C21 | H41 | 1.081929 |
| C22 | H42 | 1.082749 |
| C23 | C25 | 1.385856 |
| C23 | C24 | 1.389512 |
| C24 | H43 | 1.083199 |
| C24 | C26 | 1.386648 |
| C25 | H44 | 1.082859 |
| C25 | C27 | 1.388443 |
| C26 | C28 | 1.389090 |
| C26 | H45 | 1.082404 |
| C27 | H46 | 1.082365 |
| C27 | C28 | 1.387471 |
| C28 | H47 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03141070Eh |
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 | -2050.68662931 | Eh |
| Nuclear Repulsion | 2760.83268533 | Eh |
| Electronic Energy | -4811.51931463 | Eh |
| One Electron Energy | -8296.80708018 | Eh |
| Two Electron Energy | 3485.28776555 | Eh |
| Potential Energy | -4095.16008836 | Eh |
| Kinetic Energy | 2044.47345905 | Eh |
| Virial Ratio | 2.00303901 | |
| Dispersion correction | -0.023703962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.27669 | -13.20677 | -0.93009 |
| y | 1.55626 | -1.74887 | -0.19261 |
| z | -19.31966 | 19.23726 | -0.08240 |
| μ [Debye] | 2.42332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68662931 | Eh |
| Final Single Point Energy | -2050.71033327 | |
| CPCM Dielectric | -0.0314107 | Eh |
| Nuclear Repulsion | 2760.83268533 | Eh |
| Dispersion correction | -0.023703962 | Eh |
Report data
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