GENERAL INFO
| Title: | Permethrin_trans_CONF467_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411010 |
| 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 | 1.721736 |
| Cl2 | C13 | 1.723063 |
| O3 | C12 | 1.329840 |
| O3 | C14 | 1.426288 |
| O4 | C12 | 1.207555 |
| O5 | C21 | 1.368330 |
| O5 | C18 | 1.366251 |
| C6 | C10 | 1.508958 |
| C6 | C7 | 1.502389 |
| C6 | C9 | 1.509797 |
| C6 | C8 | 1.515805 |
| C7 | H27 | 1.083890 |
| C7 | C8 | 1.514997 |
| C7 | C11 | 1.467081 |
| C8 | H28 | 1.084427 |
| C8 | C12 | 1.477816 |
| C9 | H31 | 1.089352 |
| C9 | H29 | 1.091289 |
| C9 | H30 | 1.091450 |
| C10 | H32 | 1.087486 |
| C10 | H33 | 1.091423 |
| C10 | H34 | 1.091626 |
| C11 | H35 | 1.083580 |
| C11 | C13 | 1.326976 |
| C14 | H36 | 1.092560 |
| C14 | C15 | 1.500519 |
| C14 | H37 | 1.093886 |
| C15 | C16 | 1.390516 |
| C15 | C17 | 1.390952 |
| C16 | H38 | 1.082924 |
| C16 | C18 | 1.388103 |
| C17 | C19 | 1.386724 |
| C17 | H39 | 1.083197 |
| C18 | C20 | 1.389160 |
| C19 | C20 | 1.386024 |
| C19 | H40 | 1.082250 |
| C20 | H41 | 1.082548 |
| C21 | C22 | 1.389812 |
| C21 | C23 | 1.387311 |
| C22 | C24 | 1.387023 |
| C22 | H42 | 1.082786 |
| C23 | H43 | 1.082613 |
| C23 | C25 | 1.387742 |
| C24 | C26 | 1.388558 |
| C24 | H44 | 1.082064 |
| C25 | C26 | 1.387509 |
| C25 | H45 | 1.082105 |
| C26 | H46 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.02516059Eh |
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 | -1958.45085120 | Eh |
| Nuclear Repulsion | 2364.41356972 | Eh |
| Electronic Energy | -4322.86442091 | Eh |
| One Electron Energy | -7382.19672439 | Eh |
| Two Electron Energy | 3059.33230348 | Eh |
| Potential Energy | -3911.01727935 | Eh |
| Kinetic Energy | 1952.56642815 | Eh |
| Virial Ratio | 2.00301369 | |
| Dispersion correction | -0.020470463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.79967 | 22.39385 | -0.40582 |
| y | 19.39341 | -17.94888 | 1.44453 |
| z | 26.66229 | -25.67622 | 0.98607 |
| μ [Debye] | 4.56370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4508512 | Eh |
| Final Single Point Energy | -1958.47132166 | |
| CPCM Dielectric | -0.02516059 | Eh |
| Nuclear Repulsion | 2364.41356972 | Eh |
| Dispersion correction | -0.020470463 | Eh |
Report data
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