GENERAL INFO
| Title: | Permethrin_trans_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411024 |
| 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 | 1.720183 |
| Cl2 | C13 | 1.724432 |
| O3 | C14 | 1.432823 |
| O3 | C12 | 1.332019 |
| O4 | C12 | 1.207593 |
| O5 | C21 | 1.369148 |
| O5 | C18 | 1.366475 |
| C6 | C8 | 1.513763 |
| C6 | C7 | 1.501636 |
| C6 | C9 | 1.510014 |
| C6 | C10 | 1.509474 |
| C7 | C8 | 1.518576 |
| C7 | H27 | 1.083992 |
| C7 | C11 | 1.467212 |
| C8 | H28 | 1.084173 |
| C8 | C12 | 1.477813 |
| C9 | H30 | 1.089334 |
| C9 | H29 | 1.091535 |
| C9 | H31 | 1.091480 |
| C10 | H34 | 1.091939 |
| C10 | H33 | 1.087539 |
| C10 | H32 | 1.092135 |
| C11 | H35 | 1.083412 |
| C11 | C13 | 1.327145 |
| C14 | C15 | 1.503018 |
| C14 | H36 | 1.091325 |
| C14 | H37 | 1.090590 |
| C15 | C16 | 1.392088 |
| C15 | C17 | 1.390361 |
| C16 | C18 | 1.387192 |
| C16 | H38 | 1.083688 |
| C17 | H39 | 1.083030 |
| C17 | C19 | 1.388455 |
| C18 | C20 | 1.389062 |
| C19 | C20 | 1.385170 |
| C19 | H40 | 1.082547 |
| C20 | H41 | 1.082859 |
| C21 | C23 | 1.387893 |
| C21 | C22 | 1.390681 |
| C22 | H42 | 1.082953 |
| C22 | C24 | 1.387664 |
| C23 | H43 | 1.082987 |
| C23 | C25 | 1.387772 |
| C24 | H44 | 1.082560 |
| C24 | C26 | 1.388800 |
| C25 | H45 | 1.082729 |
| C25 | C26 | 1.387624 |
| C26 | H46 | 1.081596 |
Solvation input
| CPCM Dielectric | -0.02482015Eh |
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 | -1958.44931363 | Eh |
| Nuclear Repulsion | 2618.70752066 | Eh |
| Electronic Energy | -4577.15683428 | Eh |
| One Electron Energy | -7891.26093887 | Eh |
| Two Electron Energy | 3314.10410458 | Eh |
| Potential Energy | -3910.99173130 | Eh |
| Kinetic Energy | 1952.54241767 | Eh |
| Virial Ratio | 2.00302523 | |
| Dispersion correction | -0.025819198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.51664 | 17.93584 | -0.58080 |
| y | -18.11137 | 16.64200 | -1.46937 |
| z | 0.97154 | 0.24949 | 1.22103 |
| μ [Debye] | 5.07551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44931363 | Eh |
| Final Single Point Energy | -1958.47513282 | |
| CPCM Dielectric | -0.02482015 | Eh |
| Nuclear Repulsion | 2618.70752066 | Eh |
| Dispersion correction | -0.025819198 | Eh |
Report data
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