GENERAL INFO
| Title: | Cypermethrin_beta_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457481 |
| 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 | 1.721134 |
| Cl2 | C14 | 1.719311 |
| O3 | C15 | 1.425420 |
| O3 | C13 | 1.346689 |
| O4 | C13 | 1.206423 |
| O5 | C20 | 1.367263 |
| O5 | C23 | 1.376256 |
| N6 | C17 | 1.150182 |
| C7 | C10 | 1.507479 |
| C7 | C9 | 1.522229 |
| C7 | C11 | 1.508807 |
| C7 | C8 | 1.486151 |
| C8 | C12 | 1.478960 |
| C8 | H29 | 1.087391 |
| C8 | C9 | 1.517579 |
| C9 | H30 | 1.083550 |
| C9 | C13 | 1.468225 |
| C10 | H31 | 1.091149 |
| C10 | H33 | 1.090983 |
| C10 | H32 | 1.087286 |
| C11 | H34 | 1.091215 |
| C11 | H36 | 1.090184 |
| C11 | H35 | 1.090717 |
| C12 | C14 | 1.325307 |
| C12 | H37 | 1.083789 |
| C15 | C17 | 1.462847 |
| C15 | H38 | 1.094309 |
| C15 | C16 | 1.510138 |
| C16 | C19 | 1.390280 |
| C16 | C18 | 1.385765 |
| C18 | H39 | 1.082707 |
| C18 | C20 | 1.388728 |
| C19 | C21 | 1.386107 |
| C19 | H40 | 1.082947 |
| C20 | C22 | 1.387380 |
| C21 | C22 | 1.387176 |
| C21 | H41 | 1.081595 |
| C22 | H42 | 1.082459 |
| C23 | C24 | 1.389822 |
| C23 | C25 | 1.386076 |
| C24 | H43 | 1.083000 |
| C24 | C26 | 1.387088 |
| C25 | H44 | 1.082502 |
| C25 | C27 | 1.388426 |
| C26 | C28 | 1.389174 |
| C26 | H45 | 1.081992 |
| C27 | H46 | 1.082039 |
| C27 | C28 | 1.387691 |
| C28 | H47 | 1.081710 |
Solvation input
| CPCM Dielectric | -0.03483868Eh |
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 | -2050.66995377 | Eh |
| Nuclear Repulsion | 2879.59315727 | Eh |
| Electronic Energy | -4930.26311104 | Eh |
| One Electron Energy | -8535.09632143 | Eh |
| Two Electron Energy | 3604.83321039 | Eh |
| Potential Energy | -4095.14154497 | Eh |
| Kinetic Energy | 2044.47159120 | Eh |
| Virial Ratio | 2.00303177 | |
| Dispersion correction | -0.027042513 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.64152 | 2.43652 | -2.20500 |
| y | -2.91438 | 2.32388 | -0.59050 |
| z | 27.65404 | -26.83335 | 0.82069 |
| μ [Debye] | 6.16576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66995377 | Eh |
| Final Single Point Energy | -2050.69699628 | |
| CPCM Dielectric | -0.03483868 | Eh |
| Nuclear Repulsion | 2879.59315727 | Eh |
| Dispersion correction | -0.027042513 | Eh |
Report data
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