GENERAL INFO
| Title: | Cypermethrin_beta_CONF227_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457397 |
| 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 | 1.721122 |
| Cl2 | C14 | 1.719565 |
| O3 | C13 | 1.347212 |
| O3 | C15 | 1.426815 |
| O4 | C13 | 1.206535 |
| O5 | C20 | 1.365797 |
| O5 | C23 | 1.375030 |
| N6 | C17 | 1.150185 |
| C7 | C9 | 1.520382 |
| C7 | C10 | 1.507847 |
| C7 | C11 | 1.508814 |
| C7 | C8 | 1.486134 |
| C8 | C9 | 1.519722 |
| C8 | H29 | 1.087001 |
| C8 | C12 | 1.478209 |
| C9 | C13 | 1.467317 |
| C9 | H30 | 1.083639 |
| C10 | H33 | 1.087278 |
| C10 | H32 | 1.091425 |
| C10 | H31 | 1.091479 |
| C11 | H35 | 1.090773 |
| C11 | H36 | 1.090199 |
| C11 | H34 | 1.091364 |
| C12 | C14 | 1.325784 |
| C12 | H37 | 1.083793 |
| C15 | H38 | 1.093625 |
| C15 | C17 | 1.462676 |
| C15 | C16 | 1.509240 |
| C16 | C19 | 1.389994 |
| C16 | C18 | 1.388376 |
| C18 | H39 | 1.082545 |
| C18 | C20 | 1.389966 |
| C19 | H40 | 1.082991 |
| C19 | C21 | 1.385367 |
| C20 | C22 | 1.388235 |
| C21 | H41 | 1.081569 |
| C21 | C22 | 1.386139 |
| C22 | H42 | 1.082534 |
| C23 | C24 | 1.389239 |
| C23 | C25 | 1.386656 |
| C24 | H43 | 1.082970 |
| C24 | C26 | 1.387224 |
| C25 | C27 | 1.388030 |
| C25 | H44 | 1.082689 |
| C26 | H45 | 1.082117 |
| C26 | C28 | 1.389307 |
| C27 | H46 | 1.082161 |
| C27 | C28 | 1.387885 |
| C28 | H47 | 1.081649 |
Solvation input
| CPCM Dielectric | -0.03391071Eh |
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 | -2050.66959907 | Eh |
| Nuclear Repulsion | 2869.60047019 | Eh |
| Electronic Energy | -4920.27006926 | Eh |
| One Electron Energy | -8515.27663409 | Eh |
| Two Electron Energy | 3595.00656483 | Eh |
| Potential Energy | -4095.13067052 | Eh |
| Kinetic Energy | 2044.46107145 | Eh |
| Virial Ratio | 2.00303676 | |
| Dispersion correction | -0.026504825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00260 | -1.69448 | -1.69188 |
| y | -6.28664 | 5.79373 | -0.49290 |
| z | 23.43702 | -23.07111 | 0.36591 |
| μ [Debye] | 4.57475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66959907 | Eh |
| Final Single Point Energy | -2050.6961039 | |
| CPCM Dielectric | -0.03391071 | Eh |
| Nuclear Repulsion | 2869.60047019 | Eh |
| Dispersion correction | -0.026504825 | Eh |
Report data
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