GENERAL INFO
| Title: | Cypermethrin_zeta_CONF278_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458121 |
| 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 | 1.720914 |
| Cl2 | C14 | 1.722544 |
| O3 | C13 | 1.340829 |
| O3 | C15 | 1.423422 |
| O4 | C13 | 1.203412 |
| O5 | C23 | 1.375072 |
| O5 | C20 | 1.359139 |
| N6 | C17 | 1.148691 |
| C7 | C9 | 1.517371 |
| C7 | C10 | 1.508356 |
| C7 | C11 | 1.509075 |
| C7 | C8 | 1.502155 |
| C8 | C9 | 1.513699 |
| C8 | H29 | 1.084082 |
| C8 | C12 | 1.467310 |
| C9 | H30 | 1.084373 |
| C9 | C13 | 1.473739 |
| C10 | H31 | 1.091730 |
| C10 | H33 | 1.091802 |
| C10 | H32 | 1.088285 |
| C11 | H34 | 1.091839 |
| C11 | H36 | 1.089472 |
| C11 | H35 | 1.091563 |
| C12 | H37 | 1.083593 |
| C12 | C14 | 1.327142 |
| C15 | C17 | 1.467596 |
| C15 | H38 | 1.092493 |
| C15 | C16 | 1.511558 |
| C16 | C19 | 1.388902 |
| C16 | C18 | 1.390951 |
| C18 | C20 | 1.389165 |
| C18 | H39 | 1.081708 |
| C19 | C21 | 1.387239 |
| C19 | H40 | 1.082893 |
| C20 | C22 | 1.391431 |
| C21 | H41 | 1.082038 |
| C21 | C22 | 1.383331 |
| C22 | H42 | 1.082847 |
| C23 | C25 | 1.387066 |
| C23 | C24 | 1.385731 |
| C24 | H43 | 1.082946 |
| C24 | C26 | 1.388329 |
| C25 | H44 | 1.083175 |
| C25 | C27 | 1.387530 |
| C26 | C28 | 1.388001 |
| C26 | H45 | 1.082379 |
| C27 | H46 | 1.082326 |
| C27 | C28 | 1.389033 |
| C28 | H47 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03303309Eh |
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 | -2050.68466389 | Eh |
| Nuclear Repulsion | 2776.91112122 | Eh |
| Electronic Energy | -4827.59578512 | Eh |
| One Electron Energy | -8330.47570929 | Eh |
| Two Electron Energy | 3502.87992417 | Eh |
| Potential Energy | -4095.16036589 | Eh |
| Kinetic Energy | 2044.47570200 | Eh |
| Virial Ratio | 2.00303695 | |
| Dispersion correction | -0.023899074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.73032 | -15.55292 | 1.17739 |
| y | 0.12784 | 1.35896 | 1.48680 |
| z | -18.33674 | 19.49717 | 1.16043 |
| μ [Debye] | 5.65139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68466389 | Eh |
| Final Single Point Energy | -2050.70856297 | |
| CPCM Dielectric | -0.03303309 | Eh |
| Nuclear Repulsion | 2776.91112122 | Eh |
| Dispersion correction | -0.023899074 | Eh |
Report data
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