GENERAL INFO
| Title: | Cypermethrin_beta_CONF185_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421983 |
| 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 | 1.721259 |
| Cl2 | C14 | 1.722457 |
| O3 | C15 | 1.419809 |
| O3 | C13 | 1.345077 |
| O4 | C13 | 1.203412 |
| O5 | C20 | 1.364778 |
| O5 | C23 | 1.368131 |
| N6 | C17 | 1.148404 |
| C7 | C11 | 1.509649 |
| C7 | C9 | 1.517159 |
| C7 | C8 | 1.499451 |
| C7 | C10 | 1.508080 |
| C8 | H29 | 1.084158 |
| C8 | C12 | 1.467347 |
| C8 | C9 | 1.519327 |
| C9 | H30 | 1.084156 |
| C9 | C13 | 1.471568 |
| C10 | H31 | 1.091881 |
| C10 | H33 | 1.087639 |
| C10 | H32 | 1.091587 |
| C11 | H34 | 1.091844 |
| C11 | H35 | 1.091685 |
| C11 | H36 | 1.089281 |
| C12 | H37 | 1.083524 |
| C12 | C14 | 1.327414 |
| C15 | C17 | 1.467386 |
| C15 | C16 | 1.514077 |
| C15 | H38 | 1.093470 |
| C16 | C18 | 1.390592 |
| C16 | C19 | 1.387859 |
| C18 | C20 | 1.387450 |
| C18 | H39 | 1.084002 |
| C19 | H40 | 1.082182 |
| C19 | C21 | 1.387774 |
| C20 | C22 | 1.388145 |
| C21 | H41 | 1.082071 |
| C21 | C22 | 1.384438 |
| C22 | H42 | 1.082625 |
| C23 | C24 | 1.388024 |
| C23 | C25 | 1.389777 |
| C24 | C26 | 1.387424 |
| C24 | H43 | 1.083065 |
| C25 | H44 | 1.083083 |
| C25 | C27 | 1.387484 |
| C26 | C28 | 1.388308 |
| C26 | H45 | 1.082544 |
| C27 | H46 | 1.082893 |
| C27 | C28 | 1.388677 |
| C28 | H47 | 1.081970 |
Solvation input
| CPCM Dielectric | -0.03380104Eh |
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 | -2050.68431725 | Eh |
| Nuclear Repulsion | 2788.05066335 | Eh |
| Electronic Energy | -4838.73498060 | Eh |
| One Electron Energy | -8351.29653612 | Eh |
| Two Electron Energy | 3512.56155552 | Eh |
| Potential Energy | -4095.15035065 | Eh |
| Kinetic Energy | 2044.46603340 | Eh |
| Virial Ratio | 2.00304152 | |
| Dispersion correction | -0.025835238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.77236 | -4.12751 | -1.35515 |
| y | 37.81430 | -35.58643 | 2.22787 |
| z | 10.08207 | -8.24498 | 1.83709 |
| μ [Debye] | 8.10780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68431725 | Eh |
| Final Single Point Energy | -2050.71015248 | |
| CPCM Dielectric | -0.03380104 | Eh |
| Nuclear Repulsion | 2788.05066335 | Eh |
| Dispersion correction | -0.025835238 | Eh |
Report data
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