GENERAL INFO
| Title: | Permethrin_trans_CONF244_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417859 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.722190 |
| Cl2 | C13 | 1.723507 |
| O3 | C14 | 1.434679 |
| O3 | C12 | 1.330355 |
| O4 | C12 | 1.207632 |
| O5 | C21 | 1.367592 |
| O5 | C18 | 1.365283 |
| C6 | C7 | 1.500509 |
| C6 | C10 | 1.508444 |
| C6 | C8 | 1.515553 |
| C6 | C9 | 1.509937 |
| C7 | C11 | 1.466653 |
| C7 | H27 | 1.084077 |
| C7 | C8 | 1.518385 |
| C8 | H28 | 1.084163 |
| C8 | C12 | 1.476880 |
| C9 | H30 | 1.091723 |
| C9 | H29 | 1.091615 |
| C9 | H31 | 1.089486 |
| C10 | H34 | 1.091947 |
| C10 | H33 | 1.087650 |
| C10 | H32 | 1.092106 |
| C11 | C13 | 1.327095 |
| C11 | H35 | 1.083587 |
| C14 | C15 | 1.501719 |
| C14 | H37 | 1.090055 |
| C14 | H36 | 1.091328 |
| C15 | C16 | 1.391939 |
| C15 | C17 | 1.389260 |
| C16 | H38 | 1.084261 |
| C16 | C18 | 1.386110 |
| C17 | C19 | 1.388249 |
| C17 | H39 | 1.082811 |
| C18 | C20 | 1.390998 |
| C19 | C20 | 1.385938 |
| C19 | H40 | 1.082541 |
| C20 | H41 | 1.082604 |
| C21 | C22 | 1.387602 |
| C21 | C23 | 1.390095 |
| C22 | C24 | 1.387724 |
| C22 | H42 | 1.082972 |
| C23 | H43 | 1.082955 |
| C23 | C25 | 1.387308 |
| C24 | H44 | 1.082405 |
| C24 | C26 | 1.387936 |
| C25 | H45 | 1.082648 |
| C25 | C26 | 1.388872 |
| C26 | H46 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.02545276Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.45043645 | Eh |
| Nuclear Repulsion | 2462.36396533 | Eh |
| Electronic Energy | -4420.81440179 | Eh |
| One Electron Energy | -7578.80291104 | Eh |
| Two Electron Energy | 3157.98850925 | Eh |
| Potential Energy | -3911.01454839 | Eh |
| Kinetic Energy | 1952.56411193 | Eh |
| Virial Ratio | 2.00301466 | |
| Dispersion correction | -0.021345395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.31902 | 21.91035 | -0.40867 |
| y | -8.45718 | 7.77858 | -0.67859 |
| z | 7.34561 | -6.51877 | 0.82684 |
| μ [Debye] | 2.91052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45043645 | Eh |
| Final Single Point Energy | -1958.47178185 | |
| CPCM Dielectric | -0.02545276 | Eh |
| Nuclear Repulsion | 2462.36396533 | Eh |
| Dispersion correction | -0.021345395 | Eh |
Report data
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