GENERAL INFO
| Title: | Cypermethrin_zeta_CONF61_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458316 |
| 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 | 1.721503 |
| Cl2 | C14 | 1.722223 |
| O3 | C15 | 1.420593 |
| O3 | C13 | 1.338699 |
| O4 | C13 | 1.207063 |
| O5 | C20 | 1.366576 |
| O5 | C23 | 1.371185 |
| N6 | C17 | 1.149834 |
| C7 | C8 | 1.496341 |
| C7 | C11 | 1.511143 |
| C7 | C9 | 1.513560 |
| C7 | C10 | 1.510494 |
| C8 | H29 | 1.083759 |
| C8 | C12 | 1.466473 |
| C8 | C9 | 1.530268 |
| C9 | C13 | 1.470651 |
| C9 | H30 | 1.083758 |
| C10 | H32 | 1.091231 |
| C10 | H31 | 1.090943 |
| C10 | H33 | 1.086457 |
| C11 | H35 | 1.090871 |
| C11 | H34 | 1.091020 |
| C11 | H36 | 1.089277 |
| C12 | H37 | 1.083282 |
| C12 | C14 | 1.327472 |
| C15 | C17 | 1.463443 |
| C15 | H38 | 1.094424 |
| C15 | C16 | 1.510035 |
| C16 | C18 | 1.390180 |
| C16 | C19 | 1.386015 |
| C18 | C20 | 1.384937 |
| C18 | H39 | 1.083878 |
| C19 | H40 | 1.082135 |
| C19 | C21 | 1.388704 |
| C20 | C22 | 1.391233 |
| C21 | C22 | 1.385299 |
| C21 | H41 | 1.081493 |
| C22 | H42 | 1.082376 |
| C23 | C25 | 1.388195 |
| C23 | C24 | 1.389365 |
| C24 | C26 | 1.388046 |
| C24 | H43 | 1.082139 |
| C25 | H44 | 1.082654 |
| C25 | C27 | 1.386975 |
| C26 | C28 | 1.388319 |
| C26 | H45 | 1.082068 |
| C27 | C28 | 1.388316 |
| C27 | H46 | 1.082070 |
| C28 | H47 | 1.081642 |
Solvation input
| CPCM Dielectric | -0.03782621Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66940749 | Eh |
| Nuclear Repulsion | 2896.25859347 | Eh |
| Electronic Energy | -4946.92800096 | Eh |
| One Electron Energy | -8568.09394941 | Eh |
| Two Electron Energy | 3621.16594845 | Eh |
| Potential Energy | -4095.13609183 | Eh |
| Kinetic Energy | 2044.46668434 | Eh |
| Virial Ratio | 2.00303391 | |
| Dispersion correction | -0.027221193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.09083 | -9.91044 | -0.81962 |
| y | 8.15459 | -7.63794 | 0.51665 |
| z | 0.37442 | 0.88981 | 1.26423 |
| μ [Debye] | 4.04854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66940749 | Eh |
| Final Single Point Energy | -2050.69662868 | |
| CPCM Dielectric | -0.03782621 | Eh |
| Nuclear Repulsion | 2896.25859347 | Eh |
| Dispersion correction | -0.027221193 | Eh |
Report data
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