GENERAL INFO
| Title: | Cypermethrin_beta_CONF453_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457455 |
| 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 | 1.721119 |
| Cl2 | C14 | 1.722876 |
| O3 | C13 | 1.338614 |
| O3 | C15 | 1.425248 |
| O4 | C13 | 1.207315 |
| O5 | C23 | 1.377673 |
| O5 | C20 | 1.366380 |
| N6 | C17 | 1.150050 |
| C7 | C10 | 1.510422 |
| C7 | C8 | 1.500952 |
| C7 | C11 | 1.510026 |
| C7 | C9 | 1.518425 |
| C8 | C9 | 1.519501 |
| C8 | C12 | 1.467972 |
| C8 | H29 | 1.083210 |
| C9 | H30 | 1.083977 |
| C9 | C13 | 1.472244 |
| C10 | H31 | 1.091414 |
| C10 | H33 | 1.087241 |
| C10 | H32 | 1.091316 |
| C11 | H34 | 1.088989 |
| C11 | H35 | 1.091217 |
| C11 | H36 | 1.091021 |
| C12 | H37 | 1.083390 |
| C12 | C14 | 1.327048 |
| C15 | C17 | 1.465113 |
| C15 | H38 | 1.093557 |
| C15 | C16 | 1.505978 |
| C16 | C18 | 1.389612 |
| C16 | C19 | 1.387850 |
| C18 | C20 | 1.387702 |
| C18 | H39 | 1.083399 |
| C19 | H40 | 1.082597 |
| C19 | C21 | 1.387730 |
| C20 | C22 | 1.389196 |
| C21 | H41 | 1.081531 |
| C21 | C22 | 1.385328 |
| C22 | H42 | 1.082458 |
| C23 | C24 | 1.388866 |
| C23 | C25 | 1.385546 |
| C24 | H43 | 1.083117 |
| C24 | C26 | 1.387035 |
| C25 | H44 | 1.082485 |
| C25 | C27 | 1.388875 |
| C26 | C28 | 1.389341 |
| C26 | H45 | 1.082170 |
| C27 | H46 | 1.081974 |
| C27 | C28 | 1.387590 |
| C28 | H47 | 1.081797 |
Solvation input
| CPCM Dielectric | -0.04008570Eh |
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 | -2050.67204507 | Eh |
| Nuclear Repulsion | 2790.08969224 | Eh |
| Electronic Energy | -4840.76173731 | Eh |
| One Electron Energy | -8354.50115663 | Eh |
| Two Electron Energy | 3513.73941932 | Eh |
| Potential Energy | -4095.12321499 | Eh |
| Kinetic Energy | 2044.45116992 | Eh |
| Virial Ratio | 2.00304281 | |
| Dispersion correction | -0.025935992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.30586 | 0.12776 | -2.17810 |
| y | 23.98154 | -21.70457 | 2.27697 |
| z | 28.58383 | -27.60679 | 0.97704 |
| μ [Debye] | 8.38536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67204507 | Eh |
| Final Single Point Energy | -2050.69798106 | |
| CPCM Dielectric | -0.0400857 | Eh |
| Nuclear Repulsion | 2790.08969224 | Eh |
| Dispersion correction | -0.025935992 | Eh |
Report data
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