GENERAL INFO
| Title: | Cypermethrin_zeta_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458286 |
| 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 | 1.721353 |
| Cl2 | C14 | 1.721301 |
| O3 | C15 | 1.422607 |
| O3 | C13 | 1.340941 |
| O4 | C13 | 1.207076 |
| O5 | C20 | 1.374023 |
| O5 | C23 | 1.370991 |
| N6 | C17 | 1.149700 |
| C7 | C11 | 1.510902 |
| C7 | C8 | 1.499408 |
| C7 | C9 | 1.513096 |
| C7 | C10 | 1.509298 |
| C8 | H29 | 1.083320 |
| C8 | C12 | 1.466273 |
| C8 | C9 | 1.526187 |
| C9 | C13 | 1.470650 |
| C9 | H30 | 1.084022 |
| C10 | H33 | 1.091582 |
| C10 | H32 | 1.086993 |
| C10 | H31 | 1.091390 |
| C11 | H36 | 1.089196 |
| C11 | H35 | 1.091089 |
| C11 | H34 | 1.091144 |
| C12 | H37 | 1.083463 |
| C12 | C14 | 1.327664 |
| C15 | C17 | 1.463195 |
| C15 | H38 | 1.094344 |
| C15 | C16 | 1.510704 |
| C16 | C18 | 1.391590 |
| C16 | C19 | 1.385687 |
| C18 | C20 | 1.382015 |
| C18 | H39 | 1.084221 |
| C19 | H40 | 1.082360 |
| C19 | C21 | 1.389190 |
| C20 | C22 | 1.389255 |
| C21 | C22 | 1.385098 |
| C21 | H41 | 1.081533 |
| C22 | H42 | 1.082804 |
| C23 | C25 | 1.389725 |
| C23 | C24 | 1.389399 |
| C24 | H43 | 1.082334 |
| C24 | C26 | 1.388895 |
| C25 | C27 | 1.386174 |
| C25 | H44 | 1.083106 |
| C26 | H45 | 1.082240 |
| C26 | C28 | 1.387275 |
| C27 | C28 | 1.389331 |
| C27 | H46 | 1.082366 |
| C28 | H47 | 1.081778 |
Solvation input
| CPCM Dielectric | -0.03853496Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66951888 | Eh |
| Nuclear Repulsion | 2966.64726991 | Eh |
| Electronic Energy | -5017.31678879 | Eh |
| One Electron Energy | -8708.88520077 | Eh |
| Two Electron Energy | 3691.56841198 | Eh |
| Potential Energy | -4095.12474723 | Eh |
| Kinetic Energy | 2044.45522835 | Eh |
| Virial Ratio | 2.00303958 | |
| Dispersion correction | -0.030010565 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.41231 | -8.09192 | -0.67961 |
| y | 11.20533 | -10.45491 | 0.75042 |
| z | 9.23878 | -7.47043 | 1.76836 |
| μ [Debye] | 5.17934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66951888 | Eh |
| Final Single Point Energy | -2050.69952944 | |
| CPCM Dielectric | -0.03853496 | Eh |
| Nuclear Repulsion | 2966.64726991 | Eh |
| Dispersion correction | -0.030010565 | Eh |
Report data
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