GENERAL INFO
| Title: | Cypermethrin_zeta_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458080 |
| 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 | 1.721850 |
| Cl2 | C14 | 1.722331 |
| O3 | C15 | 1.422627 |
| O3 | C13 | 1.339454 |
| O4 | C13 | 1.204948 |
| O5 | C23 | 1.368933 |
| O5 | C20 | 1.362938 |
| N6 | C17 | 1.148349 |
| C7 | C9 | 1.515987 |
| C7 | C8 | 1.497572 |
| C7 | C11 | 1.510743 |
| C7 | C10 | 1.509859 |
| C8 | C9 | 1.525064 |
| C8 | C12 | 1.467888 |
| C8 | H29 | 1.083445 |
| C9 | H30 | 1.084042 |
| C9 | C13 | 1.473637 |
| C10 | H33 | 1.091599 |
| C10 | H32 | 1.091538 |
| C10 | H31 | 1.087279 |
| C11 | H34 | 1.091281 |
| C11 | H36 | 1.091617 |
| C11 | H35 | 1.089564 |
| C12 | C14 | 1.327197 |
| C12 | H37 | 1.083254 |
| C15 | C16 | 1.510081 |
| C15 | H38 | 1.094593 |
| C15 | C17 | 1.464098 |
| C16 | C19 | 1.390797 |
| C16 | C18 | 1.385410 |
| C18 | H39 | 1.083091 |
| C18 | C20 | 1.389601 |
| C19 | H40 | 1.083205 |
| C19 | C21 | 1.385255 |
| C20 | C22 | 1.387199 |
| C21 | H41 | 1.081957 |
| C21 | C22 | 1.387400 |
| C22 | H42 | 1.082797 |
| C23 | C24 | 1.388102 |
| C23 | C25 | 1.390096 |
| C24 | H43 | 1.083008 |
| C24 | C26 | 1.387316 |
| C25 | C27 | 1.387736 |
| C25 | H44 | 1.082940 |
| C26 | C28 | 1.388182 |
| C26 | H45 | 1.082498 |
| C27 | H46 | 1.082444 |
| C27 | C28 | 1.388218 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03117005Eh |
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 | -2050.68353750 | Eh |
| Nuclear Repulsion | 2790.26606248 | Eh |
| Electronic Energy | -4840.94959998 | Eh |
| One Electron Energy | -8355.81598075 | Eh |
| Two Electron Energy | 3514.86638077 | Eh |
| Potential Energy | -4095.15395970 | Eh |
| Kinetic Energy | 2044.47042220 | Eh |
| Virial Ratio | 2.00303899 | |
| Dispersion correction | -0.025253970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.53223 | -4.98234 | -1.45011 |
| y | 0.32356 | 0.42353 | 0.74708 |
| z | 28.64444 | -27.70518 | 0.93926 |
| μ [Debye] | 4.78451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6835375 | Eh |
| Final Single Point Energy | -2050.70879147 | |
| CPCM Dielectric | -0.03117005 | Eh |
| Nuclear Repulsion | 2790.26606248 | Eh |
| Dispersion correction | -0.025253970 | Eh |
Report data
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