GENERAL INFO
| Title: | Cypermethrin_beta_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421918 |
| 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 | 1.720474 |
| Cl2 | C14 | 1.722375 |
| O3 | C15 | 1.426263 |
| O3 | C13 | 1.346084 |
| O4 | C13 | 1.203428 |
| O5 | C20 | 1.363079 |
| O5 | C23 | 1.370670 |
| N6 | C17 | 1.148025 |
| C7 | C10 | 1.508484 |
| C7 | C8 | 1.500084 |
| C7 | C11 | 1.509916 |
| C7 | C9 | 1.516229 |
| C8 | H29 | 1.084127 |
| C8 | C9 | 1.518259 |
| C8 | C12 | 1.467744 |
| C9 | H30 | 1.084011 |
| C9 | C13 | 1.472902 |
| C10 | H33 | 1.087492 |
| C10 | H31 | 1.091665 |
| C10 | H32 | 1.091627 |
| C11 | H34 | 1.091292 |
| C11 | H35 | 1.089449 |
| C11 | H36 | 1.091628 |
| C12 | H37 | 1.083653 |
| C12 | C14 | 1.327101 |
| C15 | C17 | 1.463346 |
| C15 | H38 | 1.094286 |
| C15 | C16 | 1.510977 |
| C16 | C18 | 1.391436 |
| C16 | C19 | 1.387236 |
| C18 | C20 | 1.386174 |
| C18 | H39 | 1.083640 |
| C19 | H40 | 1.082396 |
| C19 | C21 | 1.389099 |
| C20 | C22 | 1.389423 |
| C21 | H41 | 1.081837 |
| C21 | C22 | 1.383709 |
| C22 | H42 | 1.082705 |
| C23 | C25 | 1.390104 |
| C23 | C24 | 1.386812 |
| C24 | H43 | 1.082963 |
| C24 | C26 | 1.388019 |
| C25 | H44 | 1.082855 |
| C25 | C27 | 1.387082 |
| C26 | C28 | 1.387670 |
| C26 | H45 | 1.082375 |
| C27 | C28 | 1.388770 |
| C27 | H46 | 1.082229 |
| C28 | H47 | 1.081628 |
Solvation input
| CPCM Dielectric | -0.02867163Eh |
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 | -2050.68559289 | Eh |
| Nuclear Repulsion | 2855.76298087 | Eh |
| Electronic Energy | -4906.44857376 | Eh |
| One Electron Energy | -8486.48664175 | Eh |
| Two Electron Energy | 3580.03806799 | Eh |
| Potential Energy | -4095.14559724 | Eh |
| Kinetic Energy | 2044.46000435 | Eh |
| Virial Ratio | 2.00304510 | |
| Dispersion correction | -0.026687727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.30934 | -13.21624 | -0.90690 |
| y | -10.40311 | 10.50667 | 0.10356 |
| z | 0.00289 | -0.74415 | -0.74126 |
| μ [Debye] | 2.98882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68559289 | Eh |
| Final Single Point Energy | -2050.71228062 | |
| CPCM Dielectric | -0.02867163 | Eh |
| Nuclear Repulsion | 2855.76298087 | Eh |
| Dispersion correction | -0.026687727 | Eh |
Report data
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