GENERAL INFO
| Title: | Cypermethrin_zeta_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458199 |
| 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 | 1.719081 |
| Cl2 | C14 | 1.719051 |
| O3 | C13 | 1.342965 |
| O3 | C15 | 1.416508 |
| O4 | C13 | 1.204314 |
| O5 | C23 | 1.371669 |
| O5 | C20 | 1.361235 |
| N6 | C17 | 1.148920 |
| C7 | C11 | 1.510398 |
| C7 | C8 | 1.488751 |
| C7 | C10 | 1.508400 |
| C7 | C9 | 1.516641 |
| C8 | H29 | 1.087322 |
| C8 | C12 | 1.479109 |
| C8 | C9 | 1.520996 |
| C9 | C13 | 1.470032 |
| C9 | H30 | 1.083830 |
| C10 | H32 | 1.090493 |
| C10 | H31 | 1.086721 |
| C10 | H33 | 1.091097 |
| C11 | H36 | 1.091106 |
| C11 | H35 | 1.091937 |
| C11 | H34 | 1.090838 |
| C12 | C14 | 1.325672 |
| C12 | H37 | 1.083995 |
| C15 | H38 | 1.094748 |
| C15 | C17 | 1.470553 |
| C15 | C16 | 1.509961 |
| C16 | C19 | 1.385131 |
| C16 | C18 | 1.390966 |
| C18 | C20 | 1.385804 |
| C18 | H39 | 1.083017 |
| C19 | H40 | 1.082287 |
| C19 | C21 | 1.389697 |
| C20 | C22 | 1.391727 |
| C21 | H41 | 1.081788 |
| C21 | C22 | 1.383376 |
| C22 | H42 | 1.082522 |
| C23 | C24 | 1.389919 |
| C23 | C25 | 1.386295 |
| C24 | C26 | 1.386827 |
| C24 | H43 | 1.082966 |
| C25 | C27 | 1.388298 |
| C25 | H44 | 1.082525 |
| C26 | H45 | 1.082385 |
| C26 | C28 | 1.388793 |
| C27 | C28 | 1.387040 |
| C27 | H46 | 1.082290 |
| C28 | H47 | 1.081552 |
Solvation input
| CPCM Dielectric | -0.03335746Eh |
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 | -2050.68266606 | Eh |
| Nuclear Repulsion | 2924.19971321 | Eh |
| Electronic Energy | -4974.88237927 | Eh |
| One Electron Energy | -8624.48397805 | Eh |
| Two Electron Energy | 3649.60159878 | Eh |
| Potential Energy | -4095.16726809 | Eh |
| Kinetic Energy | 2044.48460203 | Eh |
| Virial Ratio | 2.00303160 | |
| Dispersion correction | -0.027907080 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.80970 | -8.38470 | -0.57500 |
| y | 11.18173 | -10.63913 | 0.54260 |
| z | 18.18493 | -15.25857 | 2.92636 |
| μ [Debye] | 7.70488 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68266606 | Eh |
| Final Single Point Energy | -2050.71057314 | |
| CPCM Dielectric | -0.03335746 | Eh |
| Nuclear Repulsion | 2924.19971321 | Eh |
| Dispersion correction | -0.027907080 | Eh |
Report data
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