GENERAL INFO
| Title: | Cypermethrin_zeta_CONF300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421048 |
| 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 | 1.719064 |
| Cl2 | C14 | 1.719879 |
| O3 | C13 | 1.344745 |
| O3 | C15 | 1.422728 |
| O4 | C13 | 1.204473 |
| O5 | C20 | 1.362410 |
| O5 | C23 | 1.369852 |
| N6 | C17 | 1.148314 |
| C7 | C11 | 1.509027 |
| C7 | C10 | 1.508222 |
| C7 | C8 | 1.487786 |
| C7 | C9 | 1.524317 |
| C8 | C12 | 1.479123 |
| C8 | C9 | 1.512694 |
| C8 | H29 | 1.087574 |
| C9 | H30 | 1.083946 |
| C9 | C13 | 1.470225 |
| C10 | H31 | 1.092869 |
| C10 | H33 | 1.092173 |
| C10 | H32 | 1.088543 |
| C11 | H34 | 1.092799 |
| C11 | H36 | 1.091299 |
| C11 | H35 | 1.091714 |
| C12 | H37 | 1.084157 |
| C12 | C14 | 1.324816 |
| C15 | C17 | 1.465010 |
| C15 | H38 | 1.095638 |
| C15 | C16 | 1.509568 |
| C16 | C19 | 1.386632 |
| C16 | C18 | 1.390399 |
| C18 | H39 | 1.084178 |
| C18 | C20 | 1.387318 |
| C19 | H40 | 1.082275 |
| C19 | C21 | 1.387760 |
| C20 | C22 | 1.390161 |
| C21 | H41 | 1.081837 |
| C21 | C22 | 1.384180 |
| C22 | H42 | 1.082733 |
| C23 | C24 | 1.389575 |
| C23 | C25 | 1.386899 |
| C24 | H43 | 1.083083 |
| C24 | C26 | 1.387523 |
| C25 | C27 | 1.387775 |
| C25 | H44 | 1.082787 |
| C26 | H45 | 1.082449 |
| C26 | C28 | 1.388737 |
| C27 | H46 | 1.082338 |
| C27 | C28 | 1.387590 |
| C28 | H47 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.02998578Eh |
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 | -2050.68484943 | Eh |
| Nuclear Repulsion | 2756.39582225 | Eh |
| Electronic Energy | -4807.08067168 | Eh |
| One Electron Energy | -8288.59175695 | Eh |
| Two Electron Energy | 3481.51108527 | Eh |
| Potential Energy | -4095.15978417 | Eh |
| Kinetic Energy | 2044.47493474 | Eh |
| Virial Ratio | 2.00303741 | |
| Dispersion correction | -0.024380944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.39866 | -3.85897 | -0.46031 |
| y | -24.84640 | 25.14921 | 0.30281 |
| z | 27.41882 | -25.44520 | 1.97362 |
| μ [Debye] | 5.20836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68484943 | Eh |
| Final Single Point Energy | -2050.70923037 | |
| CPCM Dielectric | -0.02998578 | Eh |
| Nuclear Repulsion | 2756.39582225 | Eh |
| Dispersion correction | -0.024380944 | Eh |
Report data
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