GENERAL INFO
| Title: | Cypermethrin_theta_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457640 |
| 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 | 1.721212 |
| Cl2 | C14 | 1.721333 |
| O3 | C13 | 1.341789 |
| O3 | C15 | 1.415722 |
| O4 | C13 | 1.204159 |
| O5 | C20 | 1.364845 |
| O5 | C23 | 1.370580 |
| N6 | C17 | 1.148152 |
| C7 | C8 | 1.499182 |
| C7 | C11 | 1.509894 |
| C7 | C9 | 1.517328 |
| C7 | C10 | 1.509759 |
| C8 | C12 | 1.468343 |
| C8 | H29 | 1.083363 |
| C8 | C9 | 1.521708 |
| C9 | C13 | 1.474578 |
| C9 | H30 | 1.084258 |
| C10 | H31 | 1.091472 |
| C10 | H32 | 1.087462 |
| C10 | H33 | 1.091537 |
| C11 | H36 | 1.091432 |
| C11 | H35 | 1.089244 |
| C11 | H34 | 1.091321 |
| C12 | C14 | 1.327439 |
| C12 | H37 | 1.083411 |
| C15 | C16 | 1.514774 |
| C15 | C17 | 1.464596 |
| C15 | H38 | 1.095851 |
| C16 | C18 | 1.385268 |
| C16 | C19 | 1.389108 |
| C18 | H39 | 1.083007 |
| C18 | C20 | 1.388183 |
| C19 | C21 | 1.386165 |
| C19 | H40 | 1.082981 |
| C20 | C22 | 1.386218 |
| C21 | C22 | 1.387437 |
| C21 | H41 | 1.082030 |
| C22 | H42 | 1.082566 |
| C23 | C25 | 1.391050 |
| C23 | C24 | 1.387911 |
| C24 | H43 | 1.082987 |
| C24 | C26 | 1.386899 |
| C25 | C27 | 1.387844 |
| C25 | H44 | 1.082923 |
| C26 | H45 | 1.082327 |
| C26 | C28 | 1.387913 |
| C27 | H46 | 1.082619 |
| C27 | C28 | 1.388125 |
| C28 | H47 | 1.081594 |
Solvation input
| CPCM Dielectric | -0.03194436Eh |
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 | -2050.68300948 | Eh |
| Nuclear Repulsion | 2980.51498443 | Eh |
| Electronic Energy | -5031.19799391 | Eh |
| One Electron Energy | -8736.41776461 | Eh |
| Two Electron Energy | 3705.21977069 | Eh |
| Potential Energy | -4095.15038617 | Eh |
| Kinetic Energy | 2044.46737669 | Eh |
| Virial Ratio | 2.00304022 | |
| Dispersion correction | -0.030823605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.43014 | 10.06048 | 0.63034 |
| y | -12.59923 | 11.66291 | -0.93632 |
| z | 16.11832 | -14.49009 | 1.62824 |
| μ [Debye] | 5.03583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68300948 | Eh |
| Final Single Point Energy | -2050.71383308 | |
| CPCM Dielectric | -0.03194436 | Eh |
| Nuclear Repulsion | 2980.51498443 | Eh |
| Dispersion correction | -0.030823605 | Eh |
Report data
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