GENERAL INFO
| Title: | Cypermethrin_beta_CONF446_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457297 |
| 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 | 1.721451 |
| Cl2 | C14 | 1.722700 |
| O3 | C15 | 1.422028 |
| O3 | C13 | 1.338977 |
| O4 | C13 | 1.204543 |
| O5 | C20 | 1.362846 |
| O5 | C23 | 1.369417 |
| N6 | C17 | 1.148679 |
| C7 | C10 | 1.509526 |
| C7 | C9 | 1.516857 |
| C7 | C11 | 1.510260 |
| C7 | C8 | 1.501677 |
| C8 | C12 | 1.468252 |
| C8 | H29 | 1.083533 |
| C8 | C9 | 1.518397 |
| C9 | H30 | 1.084302 |
| C9 | C13 | 1.473640 |
| C10 | H32 | 1.091606 |
| C10 | H31 | 1.087343 |
| C10 | H33 | 1.091646 |
| C11 | H35 | 1.089360 |
| C11 | H34 | 1.091478 |
| C11 | H36 | 1.091687 |
| C12 | H37 | 1.083587 |
| C12 | C14 | 1.326950 |
| C15 | H38 | 1.094884 |
| C15 | C17 | 1.464857 |
| C15 | C16 | 1.510130 |
| C16 | C18 | 1.389307 |
| C16 | C19 | 1.386471 |
| C18 | C20 | 1.386176 |
| C18 | H39 | 1.084152 |
| C19 | H40 | 1.082420 |
| C19 | C21 | 1.387500 |
| C20 | C22 | 1.391326 |
| C21 | H41 | 1.081992 |
| C21 | C22 | 1.385211 |
| C22 | H42 | 1.082544 |
| C23 | C25 | 1.389637 |
| C23 | C24 | 1.387240 |
| C24 | H43 | 1.082980 |
| C24 | C26 | 1.387907 |
| C25 | C27 | 1.387509 |
| C25 | H44 | 1.083026 |
| C26 | H45 | 1.082489 |
| C26 | C28 | 1.387867 |
| C27 | C28 | 1.388701 |
| C27 | H46 | 1.082539 |
| C28 | H47 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.03262131Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68408519 | Eh |
| Nuclear Repulsion | 2725.00616768 | Eh |
| Electronic Energy | -4775.69025287 | Eh |
| One Electron Energy | -8225.13506758 | Eh |
| Two Electron Energy | 3449.44481471 | Eh |
| Potential Energy | -4095.15538354 | Eh |
| Kinetic Energy | 2044.47129835 | Eh |
| Virial Ratio | 2.00303882 | |
| Dispersion correction | -0.024581272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.28381 | -4.95154 | -0.66772 |
| y | 36.83550 | -35.69788 | 1.13762 |
| z | 23.74301 | -21.41380 | 2.32921 |
| μ [Debye] | 6.80388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68408519 | Eh |
| Final Single Point Energy | -2050.70866646 | |
| CPCM Dielectric | -0.03262131 | Eh |
| Nuclear Repulsion | 2725.00616768 | Eh |
| Dispersion correction | -0.024581272 | Eh |
Report data
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