GENERAL INFO
| Title: | Cypermethrin_zeta_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458177 |
| 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 | 1.721472 |
| Cl2 | C14 | 1.722913 |
| O3 | C13 | 1.342929 |
| O3 | C15 | 1.422609 |
| O4 | C13 | 1.203587 |
| O5 | C23 | 1.368758 |
| O5 | C20 | 1.361503 |
| N6 | C17 | 1.148459 |
| C7 | C9 | 1.517837 |
| C7 | C8 | 1.502797 |
| C7 | C11 | 1.508859 |
| C7 | C10 | 1.508958 |
| C8 | C9 | 1.512720 |
| C8 | C12 | 1.467570 |
| C8 | H29 | 1.083924 |
| C9 | C13 | 1.472961 |
| C9 | H30 | 1.084430 |
| C10 | H31 | 1.091416 |
| C10 | H32 | 1.088049 |
| C10 | H33 | 1.091953 |
| C11 | H35 | 1.089275 |
| C11 | H36 | 1.091665 |
| C11 | H34 | 1.091404 |
| C12 | C14 | 1.326868 |
| C12 | H37 | 1.083521 |
| C15 | C16 | 1.510941 |
| C15 | C17 | 1.464277 |
| C15 | H38 | 1.094903 |
| C16 | C19 | 1.389784 |
| C16 | C18 | 1.385893 |
| C18 | H39 | 1.083072 |
| C18 | C20 | 1.389459 |
| C19 | H40 | 1.083009 |
| C19 | C21 | 1.385708 |
| C20 | C22 | 1.388019 |
| C21 | H41 | 1.081961 |
| C21 | C22 | 1.386312 |
| C22 | H42 | 1.082716 |
| C23 | C24 | 1.388004 |
| C23 | C25 | 1.390025 |
| C24 | H43 | 1.082918 |
| C24 | C26 | 1.387227 |
| C25 | H44 | 1.083009 |
| C25 | C27 | 1.387844 |
| C26 | C28 | 1.387947 |
| C26 | H45 | 1.082425 |
| C27 | H46 | 1.082347 |
| C27 | C28 | 1.388311 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03105650Eh |
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 | -2050.68633831 | Eh |
| Nuclear Repulsion | 2733.10095058 | Eh |
| Electronic Energy | -4783.78728889 | Eh |
| One Electron Energy | -8241.41589723 | Eh |
| Two Electron Energy | 3457.62860834 | Eh |
| Potential Energy | -4095.16337640 | Eh |
| Kinetic Energy | 2044.47703809 | Eh |
| Virial Ratio | 2.00303711 | |
| Dispersion correction | -0.024273336 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.96897 | -17.49079 | -0.52181 |
| y | -22.76755 | 22.61985 | -0.14770 |
| z | -13.47951 | 12.02617 | -1.45334 |
| μ [Debye] | 3.94291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68633831 | Eh |
| Final Single Point Energy | -2050.71061164 | |
| CPCM Dielectric | -0.0310565 | Eh |
| Nuclear Repulsion | 2733.10095058 | Eh |
| Dispersion correction | -0.024273336 | Eh |
Report data
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