GENERAL INFO
| Title: | Cypermethrin_beta_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457427 |
| 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 | 1.721281 |
| Cl2 | C14 | 1.720764 |
| O3 | C15 | 1.417423 |
| O3 | C13 | 1.347906 |
| O4 | C13 | 1.205299 |
| O5 | C20 | 1.365981 |
| O5 | C23 | 1.374846 |
| N6 | C17 | 1.150069 |
| C7 | C10 | 1.508321 |
| C7 | C8 | 1.492163 |
| C7 | C9 | 1.512744 |
| C7 | C11 | 1.509948 |
| C8 | H29 | 1.084402 |
| C8 | C9 | 1.530529 |
| C8 | C12 | 1.468732 |
| C9 | H30 | 1.083329 |
| C9 | C13 | 1.467635 |
| C10 | H33 | 1.090913 |
| C10 | H31 | 1.090977 |
| C10 | H32 | 1.087080 |
| C11 | H34 | 1.091026 |
| C11 | H35 | 1.090754 |
| C11 | H36 | 1.089370 |
| C12 | H37 | 1.083172 |
| C12 | C14 | 1.327208 |
| C15 | C16 | 1.514682 |
| C15 | C17 | 1.464069 |
| C15 | H38 | 1.095061 |
| C16 | C19 | 1.386615 |
| C16 | C18 | 1.389471 |
| C18 | H39 | 1.082809 |
| C18 | C20 | 1.388498 |
| C19 | H40 | 1.082591 |
| C19 | C21 | 1.387352 |
| C20 | C22 | 1.389510 |
| C21 | H41 | 1.081563 |
| C21 | C22 | 1.384972 |
| C22 | H42 | 1.082353 |
| C23 | C25 | 1.389630 |
| C23 | C24 | 1.386631 |
| C24 | C26 | 1.388234 |
| C24 | H43 | 1.081960 |
| C25 | C27 | 1.387013 |
| C25 | H44 | 1.082841 |
| C26 | C28 | 1.387730 |
| C26 | H45 | 1.082077 |
| C27 | H46 | 1.082133 |
| C27 | C28 | 1.389345 |
| C28 | H47 | 1.081713 |
Solvation input
| CPCM Dielectric | -0.03622367Eh |
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 | -2050.67067755 | Eh |
| Nuclear Repulsion | 2943.38491553 | Eh |
| Electronic Energy | -4994.05559308 | Eh |
| One Electron Energy | -8662.72429234 | Eh |
| Two Electron Energy | 3668.66869926 | Eh |
| Potential Energy | -4095.13215326 | Eh |
| Kinetic Energy | 2044.46147570 | Eh |
| Virial Ratio | 2.00303708 | |
| Dispersion correction | -0.028052746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.94507 | -4.13075 | -1.18568 |
| y | -16.66002 | 15.51977 | -1.14025 |
| z | -7.85363 | 8.14428 | 0.29065 |
| μ [Debye] | 4.24601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67067755 | Eh |
| Final Single Point Energy | -2050.6987303 | |
| CPCM Dielectric | -0.03622367 | Eh |
| Nuclear Repulsion | 2943.38491553 | Eh |
| Dispersion correction | -0.028052746 | Eh |
Report data
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