GENERAL INFO
| Title: | Cypermethrin_beta_CONF318_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457268 |
| 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 | 1.721198 |
| Cl2 | C14 | 1.722892 |
| O3 | C13 | 1.344195 |
| O3 | C15 | 1.417837 |
| O4 | C13 | 1.203043 |
| O5 | C23 | 1.371723 |
| O5 | C20 | 1.361021 |
| N6 | C17 | 1.148503 |
| C7 | C10 | 1.508491 |
| C7 | C11 | 1.509831 |
| C7 | C9 | 1.517056 |
| C7 | C8 | 1.501224 |
| C8 | C12 | 1.467773 |
| C8 | H29 | 1.084069 |
| C8 | C9 | 1.516864 |
| C9 | C13 | 1.473155 |
| C9 | H30 | 1.084154 |
| C10 | H33 | 1.088059 |
| C10 | H31 | 1.091858 |
| C10 | H32 | 1.091666 |
| C11 | H34 | 1.091610 |
| C11 | H35 | 1.091344 |
| C11 | H36 | 1.089511 |
| C12 | C14 | 1.327030 |
| C12 | H37 | 1.083482 |
| C15 | H38 | 1.095444 |
| C15 | C16 | 1.512585 |
| C15 | C17 | 1.464968 |
| C16 | C18 | 1.385549 |
| C16 | C19 | 1.389700 |
| C18 | H39 | 1.084068 |
| C18 | C20 | 1.389176 |
| C19 | C21 | 1.386086 |
| C19 | H40 | 1.082323 |
| C20 | C22 | 1.389337 |
| C21 | H41 | 1.082241 |
| C21 | C22 | 1.387549 |
| C22 | H42 | 1.082408 |
| C23 | C25 | 1.389046 |
| C23 | C24 | 1.386342 |
| C24 | C26 | 1.388391 |
| C24 | H43 | 1.082908 |
| C25 | H44 | 1.083237 |
| C25 | C27 | 1.387000 |
| C26 | H45 | 1.082477 |
| C26 | C28 | 1.387598 |
| C27 | H46 | 1.082419 |
| C27 | C28 | 1.389364 |
| C28 | H47 | 1.082163 |
Solvation input
| CPCM Dielectric | -0.03209500Eh |
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 | -2050.68667343 | Eh |
| Nuclear Repulsion | 2665.18716283 | Eh |
| Electronic Energy | -4715.87383626 | Eh |
| One Electron Energy | -8105.84980151 | Eh |
| Two Electron Energy | 3389.97596525 | Eh |
| Potential Energy | -4095.14855529 | Eh |
| Kinetic Energy | 2044.46188186 | Eh |
| Virial Ratio | 2.00304471 | |
| Dispersion correction | -0.022648836 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.27640 | -19.27544 | -0.99905 |
| y | 3.98940 | -4.14191 | -0.15250 |
| z | 11.86787 | -11.88577 | -0.01789 |
| μ [Debye] | 2.56919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68667343 | Eh |
| Final Single Point Energy | -2050.70932226 | |
| CPCM Dielectric | -0.032095 | Eh |
| Nuclear Repulsion | 2665.18716283 | Eh |
| Dispersion correction | -0.022648836 | Eh |
Report data
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