GENERAL INFO
| Title: | Cypermethrin_theta_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457773 |
| 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 | 1.721258 |
| Cl2 | C14 | 1.722597 |
| O3 | C13 | 1.343763 |
| O3 | C15 | 1.418682 |
| O4 | C13 | 1.202852 |
| O5 | C23 | 1.369511 |
| O5 | C20 | 1.363302 |
| N6 | C17 | 1.148132 |
| C7 | C9 | 1.518513 |
| C7 | C8 | 1.503455 |
| C7 | C11 | 1.509262 |
| C7 | C10 | 1.508593 |
| C8 | C9 | 1.512296 |
| C8 | C12 | 1.467951 |
| C8 | H29 | 1.083940 |
| C9 | C13 | 1.473450 |
| C9 | H30 | 1.084607 |
| C10 | H33 | 1.088143 |
| C10 | H32 | 1.091437 |
| C10 | H31 | 1.092148 |
| C11 | H35 | 1.091642 |
| C11 | H34 | 1.089249 |
| C11 | H36 | 1.091314 |
| C12 | C14 | 1.327081 |
| C12 | H37 | 1.083712 |
| C15 | C17 | 1.464564 |
| C15 | H38 | 1.095303 |
| C15 | C16 | 1.513030 |
| C16 | C19 | 1.386586 |
| C16 | C18 | 1.388264 |
| C18 | H39 | 1.083643 |
| C18 | C20 | 1.386714 |
| C19 | H40 | 1.082687 |
| C19 | C21 | 1.387500 |
| C20 | C22 | 1.390717 |
| C21 | C22 | 1.385632 |
| C21 | H41 | 1.081932 |
| C22 | H42 | 1.082535 |
| C23 | C24 | 1.387395 |
| C23 | C25 | 1.389850 |
| C24 | H43 | 1.082961 |
| C24 | C26 | 1.387548 |
| C25 | C27 | 1.387353 |
| C25 | H44 | 1.083172 |
| C26 | H45 | 1.082438 |
| C26 | C28 | 1.387952 |
| C27 | C28 | 1.388659 |
| C27 | H46 | 1.082441 |
| C28 | H47 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.03198226Eh |
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 | -2050.68631011 | Eh |
| Nuclear Repulsion | 2728.63122118 | Eh |
| Electronic Energy | -4779.31753129 | Eh |
| One Electron Energy | -8232.42760665 | Eh |
| Two Electron Energy | 3453.11007536 | Eh |
| Potential Energy | -4095.15804252 | Eh |
| Kinetic Energy | 2044.47173241 | Eh |
| Virial Ratio | 2.00303970 | |
| Dispersion correction | -0.024648115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.93140 | 2.06394 | 1.13253 |
| y | 40.09159 | -38.83241 | 1.25918 |
| z | 0.96752 | -0.08657 | 0.88095 |
| μ [Debye] | 4.85227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68631011 | Eh |
| Final Single Point Energy | -2050.71095822 | |
| CPCM Dielectric | -0.03198226 | Eh |
| Nuclear Repulsion | 2728.63122118 | Eh |
| Dispersion correction | -0.024648115 | Eh |
Report data
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