GENERAL INFO
| Title: | Cypermethrin_zeta_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420861 |
| 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 | 1.721033 |
| Cl2 | C14 | 1.722407 |
| O3 | C13 | 1.343898 |
| O3 | C15 | 1.421654 |
| O4 | C13 | 1.205041 |
| O5 | C20 | 1.365754 |
| O5 | C23 | 1.375105 |
| N6 | C17 | 1.150281 |
| C7 | C11 | 1.508488 |
| C7 | C8 | 1.504495 |
| C7 | C9 | 1.517931 |
| C7 | C10 | 1.508674 |
| C8 | H29 | 1.084180 |
| C8 | C12 | 1.468714 |
| C8 | C9 | 1.509506 |
| C9 | C13 | 1.471755 |
| C9 | H30 | 1.084330 |
| C10 | H33 | 1.091149 |
| C10 | H31 | 1.088146 |
| C10 | H32 | 1.091994 |
| C11 | H34 | 1.089123 |
| C11 | H35 | 1.091328 |
| C11 | H36 | 1.091000 |
| C12 | C14 | 1.326514 |
| C12 | H37 | 1.083581 |
| C15 | C16 | 1.512276 |
| C15 | C17 | 1.463642 |
| C15 | H38 | 1.094915 |
| C16 | C19 | 1.389582 |
| C16 | C18 | 1.386831 |
| C18 | H39 | 1.083221 |
| C18 | C20 | 1.389695 |
| C19 | H40 | 1.082527 |
| C19 | C21 | 1.386194 |
| C20 | C22 | 1.388257 |
| C21 | H41 | 1.081613 |
| C21 | C22 | 1.385943 |
| C22 | H42 | 1.082400 |
| C23 | C24 | 1.386398 |
| C23 | C25 | 1.389157 |
| C24 | H43 | 1.082560 |
| C24 | C26 | 1.388162 |
| C25 | C27 | 1.387331 |
| C25 | H44 | 1.082888 |
| C26 | C28 | 1.387813 |
| C26 | H45 | 1.082041 |
| C27 | C28 | 1.389286 |
| C27 | H46 | 1.082096 |
| C28 | H47 | 1.081750 |
Solvation input
| CPCM Dielectric | -0.03738661Eh |
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 | -2050.67249234 | Eh |
| Nuclear Repulsion | 2721.02922432 | Eh |
| Electronic Energy | -4771.70171666 | Eh |
| One Electron Energy | -8217.34694153 | Eh |
| Two Electron Energy | 3445.64522488 | Eh |
| Potential Energy | -4095.12675250 | Eh |
| Kinetic Energy | 2044.45426016 | Eh |
| Virial Ratio | 2.00304151 | |
| Dispersion correction | -0.024409391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.86861 | -19.28252 | -0.41391 |
| y | -22.85194 | 22.82502 | -0.02692 |
| z | -10.00373 | 8.78031 | -1.22342 |
| μ [Debye] | 3.28354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67249234 | Eh |
| Final Single Point Energy | -2050.69690173 | |
| CPCM Dielectric | -0.03738661 | Eh |
| Nuclear Repulsion | 2721.02922432 | Eh |
| Dispersion correction | -0.024409391 | Eh |
Report data
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