GENERAL INFO
| Title: | Cypermethrin_theta_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457758 |
| 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 | 1.719328 |
| Cl2 | C14 | 1.720232 |
| O3 | C15 | 1.412340 |
| O3 | C13 | 1.347486 |
| O4 | C13 | 1.202937 |
| O5 | C23 | 1.373114 |
| O5 | C20 | 1.359345 |
| N6 | C17 | 1.148570 |
| C7 | C9 | 1.524641 |
| C7 | C8 | 1.489561 |
| C7 | C10 | 1.507547 |
| C7 | C11 | 1.508630 |
| C8 | C9 | 1.510423 |
| C8 | H29 | 1.087550 |
| C8 | C12 | 1.480169 |
| C9 | H30 | 1.084070 |
| C9 | C13 | 1.469754 |
| C10 | H33 | 1.091641 |
| C10 | H31 | 1.091766 |
| C10 | H32 | 1.087954 |
| C11 | H35 | 1.091833 |
| C11 | H36 | 1.091650 |
| C11 | H34 | 1.090541 |
| C12 | H37 | 1.084178 |
| C12 | C14 | 1.325234 |
| C15 | C17 | 1.466288 |
| C15 | H38 | 1.095932 |
| C15 | C16 | 1.517421 |
| C16 | C19 | 1.387537 |
| C16 | C18 | 1.388653 |
| C18 | H39 | 1.081703 |
| C18 | C20 | 1.390777 |
| C19 | H40 | 1.083150 |
| C19 | C21 | 1.386941 |
| C20 | C22 | 1.390667 |
| C21 | H41 | 1.082050 |
| C21 | C22 | 1.383584 |
| C22 | H42 | 1.082827 |
| C23 | C24 | 1.385989 |
| C23 | C25 | 1.388303 |
| C24 | C26 | 1.388447 |
| C24 | H43 | 1.082891 |
| C25 | H44 | 1.083120 |
| C25 | C27 | 1.387403 |
| C26 | C28 | 1.387796 |
| C26 | H45 | 1.082302 |
| C27 | C28 | 1.389347 |
| C27 | H46 | 1.082301 |
| C28 | H47 | 1.082166 |
Solvation input
| CPCM Dielectric | -0.03047895Eh |
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 | -2050.68340071 | Eh |
| Nuclear Repulsion | 2845.42699557 | Eh |
| Electronic Energy | -4896.11039628 | Eh |
| One Electron Energy | -8466.07252275 | Eh |
| Two Electron Energy | 3569.96212646 | Eh |
| Potential Energy | -4095.14944890 | Eh |
| Kinetic Energy | 2044.46604819 | Eh |
| Virial Ratio | 2.00304106 | |
| Dispersion correction | -0.027571164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.84988 | -2.13587 | 1.71401 |
| y | 31.69240 | -30.92908 | 0.76333 |
| z | 19.27000 | -17.62886 | 1.64113 |
| μ [Debye] | 6.33607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68340071 | Eh |
| Final Single Point Energy | -2050.71097187 | |
| CPCM Dielectric | -0.03047895 | Eh |
| Nuclear Repulsion | 2845.42699557 | Eh |
| Dispersion correction | -0.027571164 | Eh |
Report data
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