GENERAL INFO
| Title: | Cypermethrin_theta_CONF208_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457701 |
| 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 | 1.721187 |
| Cl2 | C14 | 1.723158 |
| O3 | C13 | 1.343728 |
| O3 | C15 | 1.426477 |
| O4 | C13 | 1.203926 |
| O5 | C20 | 1.361180 |
| O5 | C23 | 1.370937 |
| N6 | C17 | 1.148146 |
| C7 | C11 | 1.509706 |
| C7 | C8 | 1.500494 |
| C7 | C10 | 1.509556 |
| C7 | C9 | 1.516840 |
| C8 | H29 | 1.083961 |
| C8 | C12 | 1.467915 |
| C8 | C9 | 1.520010 |
| C9 | H30 | 1.084073 |
| C9 | C13 | 1.473212 |
| C10 | H31 | 1.087136 |
| C10 | H33 | 1.091294 |
| C10 | H32 | 1.091718 |
| C11 | H34 | 1.091388 |
| C11 | H35 | 1.089284 |
| C11 | H36 | 1.091628 |
| C12 | H37 | 1.083542 |
| C12 | C14 | 1.327370 |
| C15 | C17 | 1.464014 |
| C15 | H38 | 1.093406 |
| C15 | C16 | 1.507960 |
| C16 | C19 | 1.388805 |
| C16 | C18 | 1.389033 |
| C18 | C20 | 1.387365 |
| C18 | H39 | 1.084339 |
| C19 | C21 | 1.387192 |
| C19 | H40 | 1.082329 |
| C20 | C22 | 1.391026 |
| C21 | C22 | 1.385942 |
| C21 | H41 | 1.081994 |
| C22 | H42 | 1.082396 |
| C23 | C24 | 1.386588 |
| C23 | C25 | 1.389118 |
| C24 | C26 | 1.388295 |
| C24 | H43 | 1.082909 |
| C25 | H44 | 1.083182 |
| C25 | C27 | 1.387057 |
| C26 | H45 | 1.082415 |
| C26 | C28 | 1.387584 |
| C27 | H46 | 1.082359 |
| C27 | C28 | 1.389035 |
| C28 | H47 | 1.082103 |
Solvation input
| CPCM Dielectric | -0.03009692Eh |
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 | -2050.68675155 | Eh |
| Nuclear Repulsion | 2641.05909048 | Eh |
| Electronic Energy | -4691.74584202 | Eh |
| One Electron Energy | -8057.35338722 | Eh |
| Two Electron Energy | 3365.60754519 | Eh |
| Potential Energy | -4095.14736852 | Eh |
| Kinetic Energy | 2044.46061697 | Eh |
| Virial Ratio | 2.00304537 | |
| Dispersion correction | -0.022445024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.73956 | -1.53602 | 1.20354 |
| y | 37.60373 | -36.47519 | 1.12854 |
| z | 25.45810 | -22.91102 | 2.54708 |
| μ [Debye] | 7.71374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68675155 | Eh |
| Final Single Point Energy | -2050.70919657 | |
| CPCM Dielectric | -0.03009692 | Eh |
| Nuclear Repulsion | 2641.05909048 | Eh |
| Dispersion correction | -0.022445024 | Eh |
Report data
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