GENERAL INFO
| Title: | Cypermethrin_theta_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457697 |
| 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 | 1.720744 |
| Cl2 | C14 | 1.721778 |
| O3 | C13 | 1.341924 |
| O3 | C15 | 1.415684 |
| O4 | C13 | 1.203988 |
| O5 | C20 | 1.365132 |
| O5 | C23 | 1.370923 |
| N6 | C17 | 1.148128 |
| C7 | C8 | 1.499250 |
| C7 | C11 | 1.509929 |
| C7 | C9 | 1.517403 |
| C7 | C10 | 1.509696 |
| C8 | C12 | 1.468304 |
| C8 | H29 | 1.083306 |
| C8 | C9 | 1.521551 |
| C9 | C13 | 1.474581 |
| C9 | H30 | 1.084119 |
| C10 | H32 | 1.091354 |
| C10 | H33 | 1.087245 |
| C10 | H31 | 1.091449 |
| C11 | H35 | 1.091387 |
| C11 | H34 | 1.089139 |
| C11 | H36 | 1.091239 |
| C12 | C14 | 1.327073 |
| C12 | H37 | 1.083190 |
| C15 | C16 | 1.514760 |
| C15 | C17 | 1.464458 |
| C15 | H38 | 1.095847 |
| C16 | C18 | 1.385145 |
| C16 | C19 | 1.388848 |
| C18 | H39 | 1.083054 |
| C18 | C20 | 1.387825 |
| C19 | C21 | 1.386303 |
| C19 | H40 | 1.082996 |
| C20 | C22 | 1.385939 |
| C21 | C22 | 1.387627 |
| C21 | H41 | 1.081926 |
| C22 | H42 | 1.082599 |
| C23 | C25 | 1.390899 |
| C23 | C24 | 1.387383 |
| C24 | H43 | 1.083113 |
| C24 | C26 | 1.387161 |
| C25 | C27 | 1.387627 |
| C25 | H44 | 1.082722 |
| C26 | H45 | 1.082120 |
| C26 | C28 | 1.387978 |
| C27 | H46 | 1.082479 |
| C27 | C28 | 1.387907 |
| C28 | H47 | 1.081703 |
Solvation input
| CPCM Dielectric | -0.03194297Eh |
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 | -2050.68284659 | Eh |
| Nuclear Repulsion | 2982.85812553 | Eh |
| Electronic Energy | -5033.54097212 | Eh |
| One Electron Energy | -8741.12715597 | Eh |
| Two Electron Energy | 3707.58618385 | Eh |
| Potential Energy | -4095.16050853 | Eh |
| Kinetic Energy | 2044.47766195 | Eh |
| Virial Ratio | 2.00303510 | |
| Dispersion correction | -0.030895500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.45062 | 10.05259 | 0.60197 |
| y | -12.63098 | 11.68395 | -0.94702 |
| z | 16.37673 | -14.71238 | 1.66434 |
| μ [Debye] | 5.10215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68284659 | Eh |
| Final Single Point Energy | -2050.71374209 | |
| CPCM Dielectric | -0.03194297 | Eh |
| Nuclear Repulsion | 2982.85812553 | Eh |
| Dispersion correction | -0.030895500 | Eh |
Report data
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