GENERAL INFO
| Title: | Cypermethrin_theta_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457836 |
| 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 | 1.721662 |
| Cl2 | C14 | 1.722522 |
| O3 | C13 | 1.345263 |
| O3 | C15 | 1.420783 |
| O4 | C13 | 1.205329 |
| O5 | C23 | 1.374596 |
| O5 | C20 | 1.369040 |
| N6 | C17 | 1.150151 |
| C7 | C8 | 1.498827 |
| C7 | C9 | 1.517189 |
| C7 | C11 | 1.509701 |
| C7 | C10 | 1.508543 |
| C8 | H29 | 1.083993 |
| C8 | C12 | 1.466839 |
| C8 | C9 | 1.519085 |
| C9 | H30 | 1.083650 |
| C9 | C13 | 1.470232 |
| C10 | H31 | 1.087137 |
| C10 | H32 | 1.090585 |
| C10 | H33 | 1.091026 |
| C11 | H36 | 1.091181 |
| C11 | H34 | 1.091282 |
| C11 | H35 | 1.088985 |
| C12 | C14 | 1.326863 |
| C12 | H37 | 1.083396 |
| C15 | C17 | 1.463749 |
| C15 | H38 | 1.094797 |
| C15 | C16 | 1.511557 |
| C16 | C19 | 1.387314 |
| C16 | C18 | 1.388843 |
| C18 | H39 | 1.083547 |
| C18 | C20 | 1.387676 |
| C19 | C21 | 1.387190 |
| C19 | H40 | 1.082319 |
| C20 | C22 | 1.388515 |
| C21 | C22 | 1.385821 |
| C21 | H41 | 1.081623 |
| C22 | H42 | 1.082400 |
| C23 | C25 | 1.389100 |
| C23 | C24 | 1.387032 |
| C24 | H43 | 1.082589 |
| C24 | C26 | 1.388224 |
| C25 | H44 | 1.083004 |
| C25 | C27 | 1.387433 |
| C26 | H45 | 1.082054 |
| C26 | C28 | 1.387976 |
| C27 | C28 | 1.388788 |
| C27 | H46 | 1.082414 |
| C28 | H47 | 1.081699 |
Solvation input
| CPCM Dielectric | -0.03824425Eh |
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 | -2050.67292391 | Eh |
| Nuclear Repulsion | 2783.76809587 | Eh |
| Electronic Energy | -4834.44101977 | Eh |
| One Electron Energy | -8342.38199522 | Eh |
| Two Electron Energy | 3507.94097545 | Eh |
| Potential Energy | -4095.12805578 | Eh |
| Kinetic Energy | 2044.45513188 | Eh |
| Virial Ratio | 2.00304130 | |
| Dispersion correction | -0.025968796 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.14225 | 1.38429 | 1.24203 |
| y | 33.78706 | -33.26172 | 0.52534 |
| z | 13.14072 | -11.83575 | 1.30497 |
| μ [Debye] | 4.76990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67292391 | Eh |
| Final Single Point Energy | -2050.6988927 | |
| CPCM Dielectric | -0.03824425 | Eh |
| Nuclear Repulsion | 2783.76809587 | Eh |
| Dispersion correction | -0.025968796 | Eh |
Report data
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