GENERAL INFO
| Title: | Cypermethrin_beta_CONF208_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457214 |
| 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 | 1.721407 |
| Cl2 | C14 | 1.722964 |
| O3 | C15 | 1.425785 |
| O3 | C13 | 1.338745 |
| O4 | C13 | 1.205011 |
| O5 | C23 | 1.368872 |
| O5 | C20 | 1.361698 |
| N6 | C17 | 1.148285 |
| C7 | C11 | 1.509975 |
| C7 | C8 | 1.501572 |
| C7 | C10 | 1.510041 |
| C7 | C9 | 1.516519 |
| C8 | C12 | 1.467740 |
| C8 | H29 | 1.083474 |
| C8 | C9 | 1.519671 |
| C9 | C13 | 1.473662 |
| C9 | H30 | 1.084280 |
| C10 | H31 | 1.091648 |
| C10 | H32 | 1.091556 |
| C10 | H33 | 1.087140 |
| C11 | H36 | 1.091446 |
| C11 | H34 | 1.089242 |
| C11 | H35 | 1.091574 |
| C12 | C14 | 1.326879 |
| C12 | H37 | 1.083529 |
| C15 | C16 | 1.510618 |
| C15 | C17 | 1.464388 |
| C15 | H38 | 1.094558 |
| C16 | C18 | 1.386646 |
| C16 | C19 | 1.390301 |
| C18 | C20 | 1.389343 |
| C18 | H39 | 1.082934 |
| C19 | H40 | 1.083083 |
| C19 | C21 | 1.385590 |
| C20 | C22 | 1.387901 |
| C21 | H41 | 1.081962 |
| C21 | C22 | 1.386332 |
| C22 | H42 | 1.082774 |
| C23 | C25 | 1.387821 |
| C23 | C24 | 1.390021 |
| C24 | C26 | 1.387797 |
| C24 | H43 | 1.082879 |
| C25 | H44 | 1.082872 |
| C25 | C27 | 1.387131 |
| C26 | C28 | 1.388374 |
| C26 | H45 | 1.082381 |
| C27 | H46 | 1.082363 |
| C27 | C28 | 1.387864 |
| C28 | H47 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.03138598Eh |
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 | -2050.68366669 | Eh |
| Nuclear Repulsion | 2739.86396902 | Eh |
| Electronic Energy | -4790.54763571 | Eh |
| One Electron Energy | -8254.87201523 | Eh |
| Two Electron Energy | 3464.32437951 | Eh |
| Potential Energy | -4095.15348031 | Eh |
| Kinetic Energy | 2044.46981361 | Eh |
| Virial Ratio | 2.00303935 | |
| Dispersion correction | -0.025061143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.36126 | -9.44348 | -1.08221 |
| y | 34.36830 | -33.06883 | 1.29947 |
| z | -12.79695 | 11.40008 | -1.39687 |
| μ [Debye] | 5.57520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68366669 | Eh |
| Final Single Point Energy | -2050.70872784 | |
| CPCM Dielectric | -0.03138598 | Eh |
| Nuclear Repulsion | 2739.86396902 | Eh |
| Dispersion correction | -0.025061143 | Eh |
Report data
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