GENERAL INFO
| Title: | Permethrin_trans_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411006 |
| 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 | 1.721787 |
| Cl2 | C13 | 1.722840 |
| O3 | C12 | 1.330068 |
| O3 | C14 | 1.436810 |
| O4 | C12 | 1.207843 |
| O5 | C21 | 1.368824 |
| O5 | C18 | 1.368342 |
| C6 | C10 | 1.510390 |
| C6 | C8 | 1.514528 |
| C6 | C9 | 1.510354 |
| C6 | C7 | 1.502403 |
| C7 | C8 | 1.518274 |
| C7 | C11 | 1.467284 |
| C7 | H27 | 1.084025 |
| C8 | H28 | 1.084208 |
| C8 | C12 | 1.478014 |
| C9 | H30 | 1.091502 |
| C9 | H31 | 1.091694 |
| C9 | H29 | 1.089454 |
| C10 | H34 | 1.087247 |
| C10 | H32 | 1.091722 |
| C10 | H33 | 1.092042 |
| C11 | C13 | 1.327262 |
| C11 | H35 | 1.083617 |
| C14 | H37 | 1.090387 |
| C14 | C15 | 1.500971 |
| C14 | H36 | 1.088926 |
| C15 | C16 | 1.388327 |
| C15 | C17 | 1.393545 |
| C16 | H38 | 1.083311 |
| C16 | C18 | 1.389292 |
| C17 | H39 | 1.083408 |
| C17 | C19 | 1.385675 |
| C18 | C20 | 1.386394 |
| C19 | H40 | 1.082562 |
| C19 | C20 | 1.388104 |
| C20 | H41 | 1.082939 |
| C21 | C23 | 1.388467 |
| C21 | C22 | 1.390707 |
| C22 | H42 | 1.082918 |
| C22 | C24 | 1.387373 |
| C23 | C25 | 1.387454 |
| C23 | H43 | 1.083250 |
| C24 | C26 | 1.388545 |
| C24 | H44 | 1.082945 |
| C25 | H45 | 1.082571 |
| C25 | C26 | 1.388431 |
| C26 | H46 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.02542654Eh |
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 | -1958.44957749 | Eh |
| Nuclear Repulsion | 2508.62405087 | Eh |
| Electronic Energy | -4467.07362836 | Eh |
| One Electron Energy | -7671.17782122 | Eh |
| Two Electron Energy | 3204.10419286 | Eh |
| Potential Energy | -3911.01123825 | Eh |
| Kinetic Energy | 1952.56166076 | Eh |
| Virial Ratio | 2.00301548 | |
| Dispersion correction | -0.023793465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.62685 | 21.81013 | -0.81672 |
| y | 22.26380 | -22.85862 | -0.59482 |
| z | -14.24610 | 12.98633 | -1.25977 |
| μ [Debye] | 4.10471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44957749 | Eh |
| Final Single Point Energy | -1958.47337095 | |
| CPCM Dielectric | -0.02542654 | Eh |
| Nuclear Repulsion | 2508.62405087 | Eh |
| Dispersion correction | -0.023793465 | Eh |
Report data
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