GENERAL INFO
| Title: | Cypermethrin_beta_CONF290_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421925 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721251 |
| Cl2 | C14 | 1.722766 |
| O3 | C13 | 1.345013 |
| O3 | C15 | 1.419278 |
| O4 | C13 | 1.202362 |
| O5 | C23 | 1.369602 |
| O5 | C20 | 1.361268 |
| N6 | C17 | 1.148438 |
| C7 | C9 | 1.517151 |
| C7 | C10 | 1.508391 |
| C7 | C11 | 1.508887 |
| C7 | C8 | 1.502852 |
| C8 | C9 | 1.512869 |
| C8 | H29 | 1.084163 |
| C8 | C12 | 1.468801 |
| C9 | H30 | 1.084324 |
| C9 | C13 | 1.473997 |
| C10 | H31 | 1.091809 |
| C10 | H33 | 1.088321 |
| C10 | H32 | 1.091501 |
| C11 | H35 | 1.091459 |
| C11 | H36 | 1.089332 |
| C11 | H34 | 1.091599 |
| C12 | H37 | 1.083636 |
| C12 | C14 | 1.326978 |
| C15 | C17 | 1.465349 |
| C15 | H38 | 1.094333 |
| C15 | C16 | 1.510547 |
| C16 | C18 | 1.388357 |
| C16 | C19 | 1.387409 |
| C18 | C20 | 1.387203 |
| C18 | H39 | 1.083568 |
| C19 | H40 | 1.082601 |
| C19 | C21 | 1.387637 |
| C20 | C22 | 1.391382 |
| C21 | H41 | 1.082059 |
| C21 | C22 | 1.385746 |
| C22 | H42 | 1.082270 |
| C23 | C24 | 1.387014 |
| C23 | C25 | 1.389587 |
| C24 | H43 | 1.082877 |
| C24 | C26 | 1.387583 |
| C25 | C27 | 1.387402 |
| C25 | H44 | 1.082924 |
| C26 | H45 | 1.082336 |
| C26 | C28 | 1.387739 |
| C27 | H46 | 1.082448 |
| C27 | C28 | 1.388650 |
| C28 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03109954Eh |
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 | -2050.68636987 | Eh |
| Nuclear Repulsion | 2667.05381552 | Eh |
| Electronic Energy | -4717.74018539 | Eh |
| One Electron Energy | -8109.36950748 | Eh |
| Two Electron Energy | 3391.62932208 | Eh |
| Potential Energy | -4095.15126501 | Eh |
| Kinetic Energy | 2044.46489513 | Eh |
| Virial Ratio | 2.00304308 | |
| Dispersion correction | -0.022296222 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.96732 | -19.55847 | -0.59115 |
| y | 6.87686 | -6.22512 | 0.65174 |
| z | -9.73766 | 10.17698 | 0.43932 |
| μ [Debye] | 2.49980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68636987 | Eh |
| Final Single Point Energy | -2050.7086661 | |
| CPCM Dielectric | -0.03109954 | Eh |
| Nuclear Repulsion | 2667.05381552 | Eh |
| Dispersion correction | -0.022296222 | Eh |
Report data
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