GENERAL INFO
| Title: | Cypermethrin_zeta_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458140 |
| 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 | 1.721500 |
| Cl2 | C14 | 1.722794 |
| O3 | C13 | 1.343514 |
| O3 | C15 | 1.427547 |
| O4 | C13 | 1.204100 |
| O5 | C20 | 1.364293 |
| O5 | C23 | 1.369693 |
| N6 | C17 | 1.148063 |
| C7 | C9 | 1.517166 |
| C7 | C11 | 1.510066 |
| C7 | C8 | 1.499512 |
| C7 | C10 | 1.510190 |
| C8 | C9 | 1.520138 |
| C8 | C12 | 1.467270 |
| C8 | H29 | 1.084026 |
| C9 | H30 | 1.083936 |
| C9 | C13 | 1.471913 |
| C10 | H31 | 1.091810 |
| C10 | H32 | 1.091589 |
| C10 | H33 | 1.087059 |
| C11 | H36 | 1.091374 |
| C11 | H34 | 1.089282 |
| C11 | H35 | 1.091665 |
| C12 | C14 | 1.327016 |
| C12 | H37 | 1.083283 |
| C15 | C16 | 1.508418 |
| C15 | C17 | 1.463594 |
| C15 | H38 | 1.094169 |
| C16 | C19 | 1.391010 |
| C16 | C18 | 1.386643 |
| C18 | H39 | 1.082691 |
| C18 | C20 | 1.388730 |
| C19 | H40 | 1.083256 |
| C19 | C21 | 1.385181 |
| C20 | C22 | 1.386194 |
| C21 | H41 | 1.081812 |
| C21 | C22 | 1.387589 |
| C22 | H42 | 1.082666 |
| C23 | C24 | 1.387493 |
| C23 | C25 | 1.390194 |
| C24 | H43 | 1.082816 |
| C24 | C26 | 1.387325 |
| C25 | C27 | 1.387407 |
| C25 | H44 | 1.083071 |
| C26 | H45 | 1.082370 |
| C26 | C28 | 1.387880 |
| C27 | H46 | 1.082658 |
| C27 | C28 | 1.388577 |
| C28 | H47 | 1.081936 |
Solvation input
| CPCM Dielectric | -0.03067280Eh |
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 | -2050.68604921 | Eh |
| Nuclear Repulsion | 2766.87058295 | Eh |
| Electronic Energy | -4817.55663217 | Eh |
| One Electron Energy | -8308.89268143 | Eh |
| Two Electron Energy | 3491.33604926 | Eh |
| Potential Energy | -4095.16314302 | Eh |
| Kinetic Energy | 2044.47709381 | Eh |
| Virial Ratio | 2.00303694 | |
| Dispersion correction | -0.025233382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00386 | -7.08033 | -1.07647 |
| y | -31.47120 | 30.47522 | -0.99598 |
| z | -13.65252 | 12.04971 | -1.60282 |
| μ [Debye] | 5.52207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68604921 | Eh |
| Final Single Point Energy | -2050.7112826 | |
| CPCM Dielectric | -0.0306728 | Eh |
| Nuclear Repulsion | 2766.87058295 | Eh |
| Dispersion correction | -0.025233382 | Eh |
Report data
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