GENERAL INFO
| Title: | Cypermethrin_zeta_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421114 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720157 |
| Cl2 | C14 | 1.722796 |
| O3 | C13 | 1.340323 |
| O3 | C15 | 1.419165 |
| O4 | C13 | 1.203700 |
| O5 | C23 | 1.376555 |
| O5 | C20 | 1.359109 |
| N6 | C17 | 1.148280 |
| C7 | C8 | 1.504305 |
| C7 | C11 | 1.508740 |
| C7 | C9 | 1.516044 |
| C7 | C10 | 1.508280 |
| C8 | H29 | 1.083664 |
| C8 | C12 | 1.470186 |
| C8 | C9 | 1.512087 |
| C9 | C13 | 1.475297 |
| C9 | H30 | 1.084850 |
| C10 | H32 | 1.088126 |
| C10 | H33 | 1.091829 |
| C10 | H31 | 1.091401 |
| C11 | H35 | 1.091580 |
| C11 | H36 | 1.091498 |
| C11 | H34 | 1.089479 |
| C12 | C14 | 1.326743 |
| C12 | H37 | 1.083797 |
| C15 | C17 | 1.464584 |
| C15 | H38 | 1.095027 |
| C15 | C16 | 1.512705 |
| C16 | C19 | 1.384358 |
| C16 | C18 | 1.390984 |
| C18 | C20 | 1.387323 |
| C18 | H39 | 1.082672 |
| C19 | H40 | 1.082582 |
| C19 | C21 | 1.389784 |
| C20 | C22 | 1.393080 |
| C21 | H41 | 1.082017 |
| C21 | C22 | 1.382543 |
| C22 | H42 | 1.082837 |
| C23 | C24 | 1.386154 |
| C23 | C25 | 1.386138 |
| C24 | C26 | 1.388028 |
| C24 | H43 | 1.082977 |
| C25 | C27 | 1.388061 |
| C25 | H44 | 1.083049 |
| C26 | C28 | 1.388519 |
| C26 | H45 | 1.082132 |
| C27 | C28 | 1.388624 |
| C27 | H46 | 1.082345 |
| C28 | H47 | 1.081842 |
Solvation input
| CPCM Dielectric | -0.03187270Eh |
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 | -2050.68442030 | Eh |
| Nuclear Repulsion | 2922.53727297 | Eh |
| Electronic Energy | -4973.22169327 | Eh |
| One Electron Energy | -8620.39438409 | Eh |
| Two Electron Energy | 3647.17269082 | Eh |
| Potential Energy | -4095.16279341 | Eh |
| Kinetic Energy | 2044.47837311 | Eh |
| Virial Ratio | 2.00303552 | |
| Dispersion correction | -0.028595631 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.50771 | -14.97775 | -0.47004 |
| y | 9.59970 | -8.67793 | 0.92177 |
| z | 7.43515 | -6.17122 | 1.26393 |
| μ [Debye] | 4.15187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6844203 | Eh |
| Final Single Point Energy | -2050.71301593 | |
| CPCM Dielectric | -0.0318727 | Eh |
| Nuclear Repulsion | 2922.53727297 | Eh |
| Dispersion correction | -0.028595631 | Eh |
Report data
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