GENERAL INFO
| Title: | Cypermethrin_theta_CONF347_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457741 |
| 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 | 1.718602 |
| Cl2 | C14 | 1.720326 |
| O3 | C13 | 1.343664 |
| O3 | C15 | 1.421075 |
| O4 | C13 | 1.204119 |
| O5 | C20 | 1.361075 |
| O5 | C23 | 1.370438 |
| N6 | C17 | 1.148679 |
| C7 | C9 | 1.525230 |
| C7 | C11 | 1.508790 |
| C7 | C8 | 1.489719 |
| C7 | C10 | 1.507946 |
| C8 | C9 | 1.509730 |
| C8 | C12 | 1.479783 |
| C8 | H29 | 1.087746 |
| C9 | H30 | 1.084298 |
| C9 | C13 | 1.471155 |
| C10 | H33 | 1.091302 |
| C10 | H32 | 1.091414 |
| C10 | H31 | 1.087802 |
| C11 | H36 | 1.090624 |
| C11 | H34 | 1.091947 |
| C11 | H35 | 1.091208 |
| C12 | H37 | 1.084203 |
| C12 | C14 | 1.325060 |
| C15 | C16 | 1.507371 |
| C15 | C17 | 1.469181 |
| C15 | H38 | 1.093944 |
| C16 | C18 | 1.391203 |
| C16 | C19 | 1.386142 |
| C18 | C20 | 1.387121 |
| C18 | H39 | 1.083728 |
| C19 | C21 | 1.388984 |
| C19 | H40 | 1.082469 |
| C20 | C22 | 1.391624 |
| C21 | H41 | 1.081893 |
| C21 | C22 | 1.383001 |
| C22 | H42 | 1.082813 |
| C23 | C24 | 1.389607 |
| C23 | C25 | 1.386717 |
| C24 | H43 | 1.082834 |
| C24 | C26 | 1.387106 |
| C25 | C27 | 1.387958 |
| C25 | H44 | 1.082910 |
| C26 | C28 | 1.388665 |
| C26 | H45 | 1.082362 |
| C27 | C28 | 1.387589 |
| C27 | H46 | 1.082289 |
| C28 | H47 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03297706Eh |
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 | -2050.68550254 | Eh |
| Nuclear Repulsion | 2790.85657400 | Eh |
| Electronic Energy | -4841.54207655 | Eh |
| One Electron Energy | -8357.55573059 | Eh |
| Two Electron Energy | 3516.01365405 | Eh |
| Potential Energy | -4095.16430095 | Eh |
| Kinetic Energy | 2044.47879841 | Eh |
| Virial Ratio | 2.00303584 | |
| Dispersion correction | -0.023946738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.91334 | 14.13680 | 0.22346 |
| y | -0.54859 | -0.07835 | -0.62694 |
| z | 24.65684 | -21.42025 | 3.23660 |
| μ [Debye] | 8.39892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68550254 | Eh |
| Final Single Point Energy | -2050.70944928 | |
| CPCM Dielectric | -0.03297706 | Eh |
| Nuclear Repulsion | 2790.856574 | Eh |
| Dispersion correction | -0.023946738 | Eh |
Report data
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