GENERAL INFO
| Title: | Cypermethrin_beta_CONF171_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457368 |
| 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 | 1.720793 |
| Cl2 | C14 | 1.723675 |
| O3 | C13 | 1.346182 |
| O3 | C15 | 1.422213 |
| O4 | C13 | 1.206111 |
| O5 | C20 | 1.368039 |
| O5 | C23 | 1.375004 |
| N6 | C17 | 1.150704 |
| C7 | C11 | 1.509736 |
| C7 | C9 | 1.516938 |
| C7 | C8 | 1.500063 |
| C7 | C10 | 1.508906 |
| C8 | C12 | 1.467275 |
| C8 | H29 | 1.084092 |
| C8 | C9 | 1.521712 |
| C9 | C13 | 1.470314 |
| C9 | H30 | 1.083794 |
| C10 | H31 | 1.086925 |
| C10 | H33 | 1.091078 |
| C10 | H32 | 1.091289 |
| C11 | H35 | 1.088995 |
| C11 | H34 | 1.091180 |
| C11 | H36 | 1.091147 |
| C12 | C14 | 1.326837 |
| C12 | H37 | 1.083395 |
| C15 | C17 | 1.468047 |
| C15 | H38 | 1.093384 |
| C15 | C16 | 1.505919 |
| C16 | C18 | 1.390315 |
| C16 | C19 | 1.387337 |
| C18 | H39 | 1.084013 |
| C18 | C20 | 1.386963 |
| C19 | C21 | 1.387938 |
| C19 | H40 | 1.082132 |
| C20 | C22 | 1.389563 |
| C21 | H41 | 1.081469 |
| C21 | C22 | 1.384285 |
| C22 | H42 | 1.082438 |
| C23 | C24 | 1.389352 |
| C23 | C25 | 1.386909 |
| C24 | H43 | 1.082744 |
| C24 | C26 | 1.387435 |
| C25 | H44 | 1.082535 |
| C25 | C27 | 1.388056 |
| C26 | C28 | 1.388952 |
| C26 | H45 | 1.082025 |
| C27 | H46 | 1.082044 |
| C27 | C28 | 1.387933 |
| C28 | H47 | 1.081702 |
Solvation input
| CPCM Dielectric | -0.03795927Eh |
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 | -2050.67405020 | Eh |
| Nuclear Repulsion | 2669.83209243 | Eh |
| Electronic Energy | -4720.50614263 | Eh |
| One Electron Energy | -8115.18018958 | Eh |
| Two Electron Energy | 3394.67404695 | Eh |
| Potential Energy | -4095.11395934 | Eh |
| Kinetic Energy | 2044.43990914 | Eh |
| Virial Ratio | 2.00304931 | |
| Dispersion correction | -0.022455695 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.49150 | -4.18474 | -0.69324 |
| y | 29.38512 | -28.36546 | 1.01965 |
| z | -20.46392 | 21.62096 | 1.15703 |
| μ [Debye] | 4.29782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6740502 | Eh |
| Final Single Point Energy | -2050.69650589 | |
| CPCM Dielectric | -0.03795927 | Eh |
| Nuclear Repulsion | 2669.83209243 | Eh |
| Dispersion correction | -0.022455695 | Eh |
Report data
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