GENERAL INFO
| Title: | Cypermethrin_theta_CONF329_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457736 |
| 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 | 1.719162 |
| Cl2 | C14 | 1.720335 |
| O3 | C13 | 1.344630 |
| O3 | C15 | 1.425992 |
| O4 | C13 | 1.204367 |
| O5 | C23 | 1.372180 |
| O5 | C20 | 1.361164 |
| N6 | C17 | 1.148232 |
| C7 | C8 | 1.488292 |
| C7 | C11 | 1.509547 |
| C7 | C9 | 1.524432 |
| C7 | C10 | 1.508615 |
| C8 | C12 | 1.479542 |
| C8 | H29 | 1.087564 |
| C8 | C9 | 1.514715 |
| C9 | H30 | 1.083803 |
| C9 | C13 | 1.470285 |
| C10 | H32 | 1.087230 |
| C10 | H33 | 1.091499 |
| C10 | H31 | 1.091719 |
| C11 | H34 | 1.090524 |
| C11 | H35 | 1.091863 |
| C11 | H36 | 1.091300 |
| C12 | C14 | 1.325085 |
| C12 | H37 | 1.084305 |
| C15 | C16 | 1.508151 |
| C15 | C17 | 1.464065 |
| C15 | H38 | 1.093671 |
| C16 | C18 | 1.391183 |
| C16 | C19 | 1.387190 |
| C18 | C20 | 1.387134 |
| C18 | H39 | 1.083997 |
| C19 | H40 | 1.082189 |
| C19 | C21 | 1.388612 |
| C20 | C22 | 1.391192 |
| C21 | H41 | 1.081975 |
| C21 | C22 | 1.383750 |
| C22 | H42 | 1.082786 |
| C23 | C24 | 1.385986 |
| C23 | C25 | 1.389298 |
| C24 | C26 | 1.388527 |
| C24 | H43 | 1.082824 |
| C25 | C27 | 1.386821 |
| C25 | H44 | 1.083230 |
| C26 | C28 | 1.387419 |
| C26 | H45 | 1.082367 |
| C27 | C28 | 1.389226 |
| C27 | H46 | 1.082304 |
| C28 | H47 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.02947773Eh |
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 | -2050.68454254 | Eh |
| Nuclear Repulsion | 2774.17240507 | Eh |
| Electronic Energy | -4824.85694761 | Eh |
| One Electron Energy | -8323.97019171 | Eh |
| Two Electron Energy | 3499.11324410 | Eh |
| Potential Energy | -4095.16273802 | Eh |
| Kinetic Energy | 2044.47819548 | Eh |
| Virial Ratio | 2.00303566 | |
| Dispersion correction | -0.024367959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90670 | 7.47440 | 0.56770 |
| y | 16.53374 | -17.13200 | -0.59826 |
| z | 30.31469 | -27.81256 | 2.50213 |
| μ [Debye] | 6.69649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68454254 | Eh |
| Final Single Point Energy | -2050.7089105 | |
| CPCM Dielectric | -0.02947773 | Eh |
| Nuclear Repulsion | 2774.17240507 | Eh |
| Dispersion correction | -0.024367959 | Eh |
Report data
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