GENERAL INFO
| Title: | Cypermethrin_beta_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457493 |
| 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 | 1.721569 |
| Cl2 | C14 | 1.721486 |
| O3 | C13 | 1.346630 |
| O3 | C15 | 1.416590 |
| O4 | C13 | 1.204728 |
| O5 | C20 | 1.371170 |
| O5 | C23 | 1.374733 |
| N6 | C17 | 1.149676 |
| C7 | C9 | 1.518055 |
| C7 | C10 | 1.507691 |
| C7 | C8 | 1.502280 |
| C7 | C11 | 1.508667 |
| C8 | H29 | 1.084523 |
| C8 | C9 | 1.512148 |
| C8 | C12 | 1.469518 |
| C9 | H30 | 1.084146 |
| C9 | C13 | 1.471437 |
| C10 | H32 | 1.087745 |
| C10 | H31 | 1.091193 |
| C10 | H33 | 1.091236 |
| C11 | H35 | 1.091031 |
| C11 | H36 | 1.089177 |
| C11 | H34 | 1.091314 |
| C12 | H37 | 1.083720 |
| C12 | C14 | 1.326237 |
| C15 | C16 | 1.514534 |
| C15 | C17 | 1.463831 |
| C15 | H38 | 1.095465 |
| C16 | C19 | 1.389065 |
| C16 | C18 | 1.384894 |
| C18 | H39 | 1.082870 |
| C18 | C20 | 1.388073 |
| C19 | H40 | 1.082763 |
| C19 | C21 | 1.385895 |
| C20 | C22 | 1.385149 |
| C21 | C22 | 1.387858 |
| C21 | H41 | 1.081303 |
| C22 | H42 | 1.082173 |
| C23 | C25 | 1.387176 |
| C23 | C24 | 1.390288 |
| C24 | H43 | 1.082682 |
| C24 | C26 | 1.386939 |
| C25 | H44 | 1.082586 |
| C25 | C27 | 1.388111 |
| C26 | C28 | 1.388575 |
| C26 | H45 | 1.082067 |
| C27 | C28 | 1.387935 |
| C27 | H46 | 1.082091 |
| C28 | H47 | 1.081641 |
Solvation input
| CPCM Dielectric | -0.03695609Eh |
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 | -2050.67256086 | Eh |
| Nuclear Repulsion | 2894.28150607 | Eh |
| Electronic Energy | -4944.95406693 | Eh |
| One Electron Energy | -8563.77321402 | Eh |
| Two Electron Energy | 3618.81914709 | Eh |
| Potential Energy | -4095.13442897 | Eh |
| Kinetic Energy | 2044.46186811 | Eh |
| Virial Ratio | 2.00303781 | |
| Dispersion correction | -0.028462855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.93929 | -13.68572 | -0.74643 |
| y | -10.91231 | 10.02890 | -0.88341 |
| z | -1.47053 | 1.98764 | 0.51711 |
| μ [Debye] | 3.22015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67256086 | Eh |
| Final Single Point Energy | -2050.70102371 | |
| CPCM Dielectric | -0.03695609 | Eh |
| Nuclear Repulsion | 2894.28150607 | Eh |
| Dispersion correction | -0.028462855 | Eh |
Report data
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