GENERAL INFO
| Title: | Cypermethrin_beta_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457498 |
| 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 | 1.721874 |
| Cl2 | C14 | 1.722924 |
| O3 | C15 | 1.425747 |
| O3 | C13 | 1.342913 |
| O4 | C13 | 1.204840 |
| O5 | C20 | 1.367395 |
| O5 | C23 | 1.374932 |
| N6 | C17 | 1.149936 |
| C7 | C8 | 1.504522 |
| C7 | C10 | 1.508305 |
| C7 | C11 | 1.508004 |
| C7 | C9 | 1.515999 |
| C8 | H29 | 1.084153 |
| C8 | C9 | 1.511072 |
| C8 | C12 | 1.467755 |
| C9 | C13 | 1.474218 |
| C9 | H30 | 1.084452 |
| C10 | H32 | 1.091219 |
| C10 | H31 | 1.091354 |
| C10 | H33 | 1.088543 |
| C11 | H36 | 1.091053 |
| C11 | H35 | 1.091531 |
| C11 | H34 | 1.089142 |
| C12 | C14 | 1.327014 |
| C12 | H37 | 1.083442 |
| C15 | C16 | 1.508900 |
| C15 | C17 | 1.463556 |
| C15 | H38 | 1.094313 |
| C16 | C18 | 1.390033 |
| C16 | C19 | 1.386894 |
| C18 | H39 | 1.083946 |
| C18 | C20 | 1.386331 |
| C19 | C21 | 1.388238 |
| C19 | H40 | 1.082077 |
| C20 | C22 | 1.389327 |
| C21 | H41 | 1.081484 |
| C21 | C22 | 1.384959 |
| C22 | H42 | 1.082523 |
| C23 | C24 | 1.389674 |
| C23 | C25 | 1.386487 |
| C24 | H43 | 1.082645 |
| C24 | C26 | 1.387175 |
| C25 | C27 | 1.388151 |
| C25 | H44 | 1.082771 |
| C26 | C28 | 1.388785 |
| C26 | H45 | 1.082260 |
| C27 | H46 | 1.082050 |
| C27 | C28 | 1.387986 |
| C28 | H47 | 1.081773 |
Solvation input
| CPCM Dielectric | -0.03648764Eh |
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 | -2050.67294248 | Eh |
| Nuclear Repulsion | 2704.68222598 | Eh |
| Electronic Energy | -4755.35516846 | Eh |
| One Electron Energy | -8185.00411748 | Eh |
| Two Electron Energy | 3429.64894902 | Eh |
| Potential Energy | -4095.12681269 | Eh |
| Kinetic Energy | 2044.45387021 | Eh |
| Virial Ratio | 2.00304192 | |
| Dispersion correction | -0.023223599 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.18034 | -15.53181 | -0.35147 |
| y | 8.39541 | -8.64822 | -0.25281 |
| z | -23.60565 | 23.20231 | -0.40335 |
| μ [Debye] | 1.50403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67294248 | Eh |
| Final Single Point Energy | -2050.69616608 | |
| CPCM Dielectric | -0.03648764 | Eh |
| Nuclear Repulsion | 2704.68222598 | Eh |
| Dispersion correction | -0.023223599 | Eh |
Report data
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