GENERAL INFO
| Title: | Cypermethrin_beta_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457177 |
| 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 | 1.721355 |
| Cl2 | C14 | 1.722847 |
| O3 | C13 | 1.345331 |
| O3 | C15 | 1.420525 |
| O4 | C13 | 1.203201 |
| O5 | C20 | 1.360990 |
| O5 | C23 | 1.368945 |
| N6 | C17 | 1.148055 |
| C7 | C8 | 1.502742 |
| C7 | C9 | 1.518063 |
| C7 | C11 | 1.509202 |
| C7 | C10 | 1.508287 |
| C8 | H29 | 1.084128 |
| C8 | C9 | 1.512347 |
| C8 | C12 | 1.467771 |
| C9 | H30 | 1.084441 |
| C9 | C13 | 1.473046 |
| C10 | H33 | 1.092494 |
| C10 | H32 | 1.089189 |
| C10 | H31 | 1.092303 |
| C11 | H35 | 1.089488 |
| C11 | H34 | 1.091643 |
| C11 | H36 | 1.091838 |
| C12 | H37 | 1.083637 |
| C12 | C14 | 1.327189 |
| C15 | C17 | 1.467490 |
| C15 | H38 | 1.093283 |
| C15 | C16 | 1.514117 |
| C16 | C19 | 1.390815 |
| C16 | C18 | 1.386746 |
| C18 | H39 | 1.082895 |
| C18 | C20 | 1.389902 |
| C19 | H40 | 1.082630 |
| C19 | C21 | 1.385518 |
| C20 | C22 | 1.387797 |
| C21 | C22 | 1.385441 |
| C21 | H41 | 1.082006 |
| C22 | H42 | 1.082632 |
| C23 | C25 | 1.389987 |
| C23 | C24 | 1.388047 |
| C24 | C26 | 1.387008 |
| C24 | H43 | 1.082964 |
| C25 | C27 | 1.387781 |
| C25 | H44 | 1.083133 |
| C26 | H45 | 1.082450 |
| C26 | C28 | 1.388040 |
| C27 | C28 | 1.388305 |
| C27 | H46 | 1.082540 |
| C28 | H47 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03301311Eh |
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 | -2050.68448753 | Eh |
| Nuclear Repulsion | 2758.52725830 | Eh |
| Electronic Energy | -4809.21174583 | Eh |
| One Electron Energy | -8293.22494723 | Eh |
| Two Electron Energy | 3484.01320140 | Eh |
| Potential Energy | -4095.14900931 | Eh |
| Kinetic Energy | 2044.46452178 | Eh |
| Virial Ratio | 2.00304234 | |
| Dispersion correction | -0.024729749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.46977 | -22.92219 | 1.54757 |
| y | 10.21795 | -12.22241 | -2.00446 |
| z | 19.25127 | -17.45505 | 1.79622 |
| μ [Debye] | 7.89155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68448753 | Eh |
| Final Single Point Energy | -2050.70921728 | |
| CPCM Dielectric | -0.03301311 | Eh |
| Nuclear Repulsion | 2758.5272583 | Eh |
| Dispersion correction | -0.024729749 | Eh |
Report data
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