GENERAL INFO
| Title: | Cypermethrin_zeta_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458206 |
| 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 | 1.720648 |
| Cl2 | C14 | 1.723079 |
| O3 | C13 | 1.341453 |
| O3 | C15 | 1.417246 |
| O4 | C13 | 1.203661 |
| O5 | C20 | 1.362365 |
| O5 | C23 | 1.369293 |
| N6 | C17 | 1.148257 |
| C7 | C8 | 1.500463 |
| C7 | C11 | 1.509251 |
| C7 | C9 | 1.515781 |
| C7 | C10 | 1.508967 |
| C8 | H29 | 1.082873 |
| C8 | C12 | 1.467511 |
| C8 | C9 | 1.518509 |
| C9 | H30 | 1.084533 |
| C9 | C13 | 1.474388 |
| C10 | H31 | 1.091846 |
| C10 | H33 | 1.088098 |
| C10 | H32 | 1.091532 |
| C11 | H34 | 1.091688 |
| C11 | H36 | 1.089383 |
| C11 | H35 | 1.091518 |
| C12 | H37 | 1.083679 |
| C12 | C14 | 1.327664 |
| C15 | C17 | 1.464426 |
| C15 | H38 | 1.095245 |
| C15 | C16 | 1.513809 |
| C16 | C18 | 1.389691 |
| C16 | C19 | 1.386532 |
| C18 | C20 | 1.388111 |
| C18 | H39 | 1.083549 |
| C19 | H40 | 1.082683 |
| C19 | C21 | 1.387360 |
| C20 | C22 | 1.389659 |
| C21 | H41 | 1.081956 |
| C21 | C22 | 1.384754 |
| C22 | H42 | 1.082668 |
| C23 | C24 | 1.388482 |
| C23 | C25 | 1.389370 |
| C24 | H43 | 1.083262 |
| C24 | C26 | 1.386872 |
| C25 | C27 | 1.388336 |
| C25 | H44 | 1.083106 |
| C26 | H45 | 1.082548 |
| C26 | C28 | 1.387895 |
| C27 | H46 | 1.082737 |
| C27 | C28 | 1.388056 |
| C28 | H47 | 1.082107 |
Solvation input
| CPCM Dielectric | -0.03197499Eh |
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 | -2050.68288624 | Eh |
| Nuclear Repulsion | 2930.30282140 | Eh |
| Electronic Energy | -4980.98570764 | Eh |
| One Electron Energy | -8636.26468330 | Eh |
| Two Electron Energy | 3655.27897566 | Eh |
| Potential Energy | -4095.15095773 | Eh |
| Kinetic Energy | 2044.46807149 | Eh |
| Virial Ratio | 2.00303982 | |
| Dispersion correction | -0.028092862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.46281 | -12.64007 | -0.17726 |
| y | 11.71543 | -10.67453 | 1.04091 |
| z | 1.30588 | -0.37464 | 0.93124 |
| μ [Debye] | 3.57853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68288624 | Eh |
| Final Single Point Energy | -2050.7109791 | |
| CPCM Dielectric | -0.03197499 | Eh |
| Nuclear Repulsion | 2930.3028214 | Eh |
| Dispersion correction | -0.028092862 | Eh |
Report data
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