GENERAL INFO
| Title: | Cypermethrin_theta_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457691 |
| 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 | 1.720657 |
| Cl2 | C14 | 1.723515 |
| O3 | C15 | 1.416634 |
| O3 | C13 | 1.340288 |
| O4 | C13 | 1.204275 |
| O5 | C20 | 1.360101 |
| O5 | C23 | 1.370168 |
| N6 | C17 | 1.148792 |
| C7 | C8 | 1.498838 |
| C7 | C11 | 1.510919 |
| C7 | C9 | 1.517041 |
| C7 | C10 | 1.510229 |
| C8 | H29 | 1.083391 |
| C8 | C12 | 1.467736 |
| C8 | C9 | 1.523931 |
| C9 | C13 | 1.473281 |
| C9 | H30 | 1.084028 |
| C10 | H33 | 1.091523 |
| C10 | H32 | 1.087040 |
| C10 | H31 | 1.091703 |
| C11 | H36 | 1.091317 |
| C11 | H34 | 1.089406 |
| C11 | H35 | 1.091614 |
| C12 | C14 | 1.327148 |
| C12 | H37 | 1.083375 |
| C15 | H38 | 1.094816 |
| C15 | C17 | 1.465604 |
| C15 | C16 | 1.511957 |
| C16 | C18 | 1.390818 |
| C16 | C19 | 1.386382 |
| C18 | C20 | 1.388366 |
| C18 | H39 | 1.082977 |
| C19 | H40 | 1.082576 |
| C19 | C21 | 1.388117 |
| C20 | C22 | 1.391371 |
| C21 | H41 | 1.081941 |
| C21 | C22 | 1.383162 |
| C22 | H42 | 1.082818 |
| C23 | C25 | 1.389780 |
| C23 | C24 | 1.386694 |
| C24 | H43 | 1.082843 |
| C24 | C26 | 1.387910 |
| C25 | C27 | 1.387155 |
| C25 | H44 | 1.083025 |
| C26 | C28 | 1.387586 |
| C26 | H45 | 1.082395 |
| C27 | C28 | 1.389178 |
| C27 | H46 | 1.082383 |
| C28 | H47 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03135725Eh |
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 | -2050.68369650 | Eh |
| Nuclear Repulsion | 2888.25937688 | Eh |
| Electronic Energy | -4938.94307339 | Eh |
| One Electron Energy | -8551.91580257 | Eh |
| Two Electron Energy | 3612.97272919 | Eh |
| Potential Energy | -4095.14807727 | Eh |
| Kinetic Energy | 2044.46438077 | Eh |
| Virial Ratio | 2.00304203 | |
| Dispersion correction | -0.026677751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.11490 | 13.55659 | 0.44169 |
| y | -11.35214 | 10.38787 | -0.96427 |
| z | -7.85319 | 8.31468 | 0.46149 |
| μ [Debye] | 2.94001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6836965 | Eh |
| Final Single Point Energy | -2050.71037425 | |
| CPCM Dielectric | -0.03135725 | Eh |
| Nuclear Repulsion | 2888.25937688 | Eh |
| Dispersion correction | -0.026677751 | Eh |
Report data
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