GENERAL INFO
| Title: | Cypermethrin_beta_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421866 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721527 |
| Cl2 | C14 | 1.722764 |
| O3 | C13 | 1.342820 |
| O3 | C15 | 1.427293 |
| O4 | C13 | 1.204115 |
| O5 | C23 | 1.369281 |
| O5 | C20 | 1.363751 |
| N6 | C17 | 1.148285 |
| C7 | C8 | 1.498564 |
| C7 | C10 | 1.508575 |
| C7 | C11 | 1.509591 |
| C7 | C9 | 1.516037 |
| C8 | H29 | 1.084024 |
| C8 | C9 | 1.521672 |
| C8 | C12 | 1.466853 |
| C9 | H30 | 1.083924 |
| C9 | C13 | 1.472624 |
| C10 | H32 | 1.090893 |
| C10 | H31 | 1.091494 |
| C10 | H33 | 1.086811 |
| C11 | H34 | 1.091384 |
| C11 | H36 | 1.089212 |
| C11 | H35 | 1.091076 |
| C12 | H37 | 1.083614 |
| C12 | C14 | 1.327250 |
| C15 | C17 | 1.463178 |
| C15 | H38 | 1.094387 |
| C15 | C16 | 1.509389 |
| C16 | C18 | 1.386464 |
| C16 | C19 | 1.390920 |
| C18 | C20 | 1.389134 |
| C18 | H39 | 1.082845 |
| C19 | H40 | 1.083221 |
| C19 | C21 | 1.385243 |
| C20 | C22 | 1.386918 |
| C21 | C22 | 1.387149 |
| C21 | H41 | 1.081906 |
| C22 | H42 | 1.082727 |
| C23 | C25 | 1.388126 |
| C23 | C24 | 1.390379 |
| C24 | C26 | 1.387659 |
| C24 | H43 | 1.082733 |
| C25 | H44 | 1.082967 |
| C25 | C27 | 1.387170 |
| C26 | C28 | 1.388102 |
| C26 | H45 | 1.082368 |
| C27 | H46 | 1.082410 |
| C27 | C28 | 1.387910 |
| C28 | H47 | 1.082050 |
Solvation input
| CPCM Dielectric | -0.03016675Eh |
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 | -2050.68622161 | Eh |
| Nuclear Repulsion | 2792.22545214 | Eh |
| Electronic Energy | -4842.91167375 | Eh |
| One Electron Energy | -8359.85491132 | Eh |
| Two Electron Energy | 3516.94323757 | Eh |
| Potential Energy | -4095.16284518 | Eh |
| Kinetic Energy | 2044.47662357 | Eh |
| Virial Ratio | 2.00303726 | |
| Dispersion correction | -0.024251806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98566 | -9.21171 | -1.22604 |
| y | -5.83923 | 5.22193 | -0.61730 |
| z | 21.19858 | -20.92685 | 0.27173 |
| μ [Debye] | 3.55677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68622161 | Eh |
| Final Single Point Energy | -2050.71047342 | |
| CPCM Dielectric | -0.03016675 | Eh |
| Nuclear Repulsion | 2792.22545214 | Eh |
| Dispersion correction | -0.024251806 | Eh |
Report data
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