GENERAL INFO
| Title: | Permethrin_trans_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461375 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721888 |
| Cl2 | C13 | 1.723698 |
| O3 | C12 | 1.330798 |
| O3 | C14 | 1.434434 |
| O4 | C12 | 1.207101 |
| O5 | C18 | 1.365344 |
| O5 | C21 | 1.366551 |
| C6 | C10 | 1.509527 |
| C6 | C7 | 1.504221 |
| C6 | C9 | 1.509062 |
| C6 | C8 | 1.516005 |
| C7 | C11 | 1.467732 |
| C7 | C8 | 1.512699 |
| C7 | H27 | 1.084144 |
| C8 | C12 | 1.478081 |
| C8 | H28 | 1.084535 |
| C9 | H30 | 1.089346 |
| C9 | H31 | 1.091289 |
| C9 | H29 | 1.091691 |
| C10 | H32 | 1.091382 |
| C10 | H34 | 1.087702 |
| C10 | H33 | 1.091748 |
| C11 | C13 | 1.327086 |
| C11 | H35 | 1.083757 |
| C14 | C15 | 1.502386 |
| C14 | H37 | 1.091133 |
| C14 | H36 | 1.089289 |
| C15 | C16 | 1.388260 |
| C15 | C17 | 1.392620 |
| C16 | H38 | 1.083360 |
| C16 | C18 | 1.389786 |
| C17 | H39 | 1.083245 |
| C17 | C19 | 1.385713 |
| C18 | C20 | 1.387060 |
| C19 | H40 | 1.082309 |
| C19 | C20 | 1.387276 |
| C20 | H41 | 1.082895 |
| C21 | C23 | 1.390377 |
| C21 | C22 | 1.388968 |
| C22 | H42 | 1.083066 |
| C22 | C24 | 1.386784 |
| C23 | H43 | 1.082867 |
| C23 | C25 | 1.388236 |
| C24 | H44 | 1.082482 |
| C24 | C26 | 1.388155 |
| C25 | H45 | 1.082419 |
| C25 | C26 | 1.387985 |
| C26 | H46 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.02486338Eh |
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 | -1958.44995584 | Eh |
| Nuclear Repulsion | 2488.20281001 | Eh |
| Electronic Energy | -4446.65276586 | Eh |
| One Electron Energy | -7630.37326379 | Eh |
| Two Electron Energy | 3183.72049793 | Eh |
| Potential Energy | -3911.01413657 | Eh |
| Kinetic Energy | 1952.56418072 | Eh |
| Virial Ratio | 2.00301438 | |
| Dispersion correction | -0.022964048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.00716 | 28.91001 | -1.09715 |
| y | 12.73753 | -13.81680 | -1.07927 |
| z | -9.10589 | 8.54313 | -0.56275 |
| μ [Debye] | 4.16519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44995584 | Eh |
| Final Single Point Energy | -1958.47291989 | |
| CPCM Dielectric | -0.02486338 | Eh |
| Nuclear Repulsion | 2488.20281001 | Eh |
| Dispersion correction | -0.022964048 | Eh |
Report data
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