GENERAL INFO
| Title: | Cypermethrin_zeta_CONF208_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458107 |
| 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 | 1.720569 |
| Cl2 | C14 | 1.722772 |
| O3 | C15 | 1.420757 |
| O3 | C13 | 1.344760 |
| O4 | C13 | 1.203324 |
| O5 | C20 | 1.360645 |
| O5 | C23 | 1.369303 |
| N6 | C17 | 1.148683 |
| C7 | C9 | 1.516723 |
| C7 | C8 | 1.499852 |
| C7 | C10 | 1.508814 |
| C7 | C11 | 1.509914 |
| C8 | C9 | 1.520188 |
| C8 | H29 | 1.084228 |
| C8 | C12 | 1.468237 |
| C9 | H30 | 1.083899 |
| C9 | C13 | 1.472495 |
| C10 | H31 | 1.087077 |
| C10 | H33 | 1.091530 |
| C10 | H32 | 1.091697 |
| C11 | H36 | 1.089292 |
| C11 | H35 | 1.091292 |
| C11 | H34 | 1.091517 |
| C12 | C14 | 1.327009 |
| C12 | H37 | 1.083440 |
| C15 | H38 | 1.094399 |
| C15 | C17 | 1.464451 |
| C15 | C16 | 1.509770 |
| C16 | C18 | 1.388870 |
| C16 | C19 | 1.386792 |
| C18 | H39 | 1.084117 |
| C18 | C20 | 1.387005 |
| C19 | H40 | 1.082411 |
| C19 | C21 | 1.388051 |
| C20 | C22 | 1.391776 |
| C21 | C22 | 1.385709 |
| C21 | H41 | 1.081973 |
| C22 | H42 | 1.082209 |
| C23 | C25 | 1.387163 |
| C23 | C24 | 1.389346 |
| C24 | H43 | 1.082769 |
| C24 | C26 | 1.387647 |
| C25 | H44 | 1.082816 |
| C25 | C27 | 1.387629 |
| C26 | H45 | 1.082298 |
| C26 | C28 | 1.388252 |
| C27 | C28 | 1.387673 |
| C27 | H46 | 1.082192 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03097644Eh |
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 | -2050.68651091 | Eh |
| Nuclear Repulsion | 2658.17770966 | Eh |
| Electronic Energy | -4708.86422057 | Eh |
| One Electron Energy | -8091.55785538 | Eh |
| Two Electron Energy | 3382.69363481 | Eh |
| Potential Energy | -4095.15478545 | Eh |
| Kinetic Energy | 2044.46827454 | Eh |
| Virial Ratio | 2.00304149 | |
| Dispersion correction | -0.022537105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.33225 | 1.16017 | -1.17208 |
| y | -39.26522 | 38.01127 | -1.25395 |
| z | 21.48806 | -19.40504 | 2.08302 |
| μ [Debye] | 6.86057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68651091 | Eh |
| Final Single Point Energy | -2050.70904801 | |
| CPCM Dielectric | -0.03097644 | Eh |
| Nuclear Repulsion | 2658.17770966 | Eh |
| Dispersion correction | -0.022537105 | Eh |
Report data
This HTML file
