GENERAL INFO
| Title: | Cypermethrin_zeta_CONF325_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421037 |
| 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 | 1.719350 |
| Cl2 | C14 | 1.720395 |
| O3 | C15 | 1.419825 |
| O3 | C13 | 1.344776 |
| O4 | C13 | 1.204060 |
| O5 | C23 | 1.368722 |
| O5 | C20 | 1.363067 |
| N6 | C17 | 1.148723 |
| C7 | C8 | 1.489604 |
| C7 | C11 | 1.509126 |
| C7 | C9 | 1.524959 |
| C7 | C10 | 1.507752 |
| C8 | C12 | 1.479850 |
| C8 | C9 | 1.511299 |
| C8 | H29 | 1.087686 |
| C9 | H30 | 1.083926 |
| C9 | C13 | 1.470188 |
| C10 | H31 | 1.087255 |
| C10 | H32 | 1.091387 |
| C10 | H33 | 1.091181 |
| C11 | H34 | 1.091637 |
| C11 | H36 | 1.090449 |
| C11 | H35 | 1.091283 |
| C12 | H37 | 1.084228 |
| C12 | C14 | 1.325074 |
| C15 | H38 | 1.094777 |
| C15 | C17 | 1.464400 |
| C15 | C16 | 1.511255 |
| C16 | C19 | 1.386367 |
| C16 | C18 | 1.389034 |
| C18 | C20 | 1.386251 |
| C18 | H39 | 1.083856 |
| C19 | H40 | 1.082556 |
| C19 | C21 | 1.387927 |
| C20 | C22 | 1.391192 |
| C21 | C22 | 1.385321 |
| C21 | H41 | 1.081889 |
| C22 | H42 | 1.082667 |
| C23 | C24 | 1.387849 |
| C23 | C25 | 1.389569 |
| C24 | C26 | 1.387444 |
| C24 | H43 | 1.083043 |
| C25 | H44 | 1.083047 |
| C25 | C27 | 1.387439 |
| C26 | H45 | 1.082560 |
| C26 | C28 | 1.387958 |
| C27 | H46 | 1.082493 |
| C27 | C28 | 1.388630 |
| C28 | H47 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.03037366Eh |
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 | -2050.68459830 | Eh |
| Nuclear Repulsion | 2720.91602061 | Eh |
| Electronic Energy | -4771.60061891 | Eh |
| One Electron Energy | -8217.54468122 | Eh |
| Two Electron Energy | 3445.94406231 | Eh |
| Potential Energy | -4095.16549985 | Eh |
| Kinetic Energy | 2044.48090155 | Eh |
| Virial Ratio | 2.00303436 | |
| Dispersion correction | -0.024175671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.85200 | 4.08770 | -0.76430 |
| y | -33.82326 | 33.39629 | -0.42697 |
| z | 27.71748 | -25.39713 | 2.32036 |
| μ [Debye] | 6.30372 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6845983 | Eh |
| Final Single Point Energy | -2050.70877397 | |
| CPCM Dielectric | -0.03037366 | Eh |
| Nuclear Repulsion | 2720.91602061 | Eh |
| Dispersion correction | -0.024175671 | Eh |
Report data
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