GENERAL INFO
| Title: | Cypermethrin_theta_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457719 |
| 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 | 1.721699 |
| Cl2 | C14 | 1.722899 |
| O3 | C13 | 1.343308 |
| O3 | C15 | 1.428262 |
| O4 | C13 | 1.204280 |
| O5 | C20 | 1.363257 |
| O5 | C23 | 1.369801 |
| N6 | C17 | 1.148024 |
| C7 | C9 | 1.516922 |
| C7 | C11 | 1.509939 |
| C7 | C8 | 1.499514 |
| C7 | C10 | 1.509757 |
| C8 | C9 | 1.520029 |
| C8 | C12 | 1.467477 |
| C8 | H29 | 1.084041 |
| C9 | C13 | 1.472434 |
| C9 | H30 | 1.084014 |
| C10 | H31 | 1.087072 |
| C10 | H33 | 1.091897 |
| C10 | H32 | 1.091870 |
| C11 | H35 | 1.091385 |
| C11 | H34 | 1.091629 |
| C11 | H36 | 1.089240 |
| C12 | C14 | 1.326976 |
| C12 | H37 | 1.083483 |
| C15 | H38 | 1.094120 |
| C15 | C17 | 1.464225 |
| C15 | C16 | 1.508330 |
| C16 | C19 | 1.390805 |
| C16 | C18 | 1.387955 |
| C18 | H39 | 1.082479 |
| C18 | C20 | 1.389112 |
| C19 | H40 | 1.083113 |
| C19 | C21 | 1.385494 |
| C20 | C22 | 1.387241 |
| C21 | H41 | 1.081919 |
| C21 | C22 | 1.386916 |
| C22 | H42 | 1.082730 |
| C23 | C24 | 1.387441 |
| C23 | C25 | 1.390503 |
| C24 | H43 | 1.082951 |
| C24 | C26 | 1.387547 |
| C25 | C27 | 1.387196 |
| C25 | H44 | 1.082919 |
| C26 | H45 | 1.082358 |
| C26 | C28 | 1.387895 |
| C27 | H46 | 1.082757 |
| C27 | C28 | 1.388607 |
| C28 | H47 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03036900Eh |
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 | -2050.68605702 | Eh |
| Nuclear Repulsion | 2762.86186682 | Eh |
| Electronic Energy | -4813.54792384 | Eh |
| One Electron Energy | -8300.79642411 | Eh |
| Two Electron Energy | 3487.24850027 | Eh |
| Potential Energy | -4095.15197070 | Eh |
| Kinetic Energy | 2044.46591368 | Eh |
| Virial Ratio | 2.00304243 | |
| Dispersion correction | -0.025189929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.40848 | 5.50955 | 1.10106 |
| y | 31.84093 | -30.82387 | 1.01707 |
| z | -14.25062 | 12.66339 | -1.58722 |
| μ [Debye] | 5.54907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68605702 | Eh |
| Final Single Point Energy | -2050.71124695 | |
| CPCM Dielectric | -0.030369 | Eh |
| Nuclear Repulsion | 2762.86186682 | Eh |
| Dispersion correction | -0.025189929 | Eh |
Report data
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