GENERAL INFO
| Title: | Permethrin_trans_CONF380_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417833 |
| 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 | 1.722009 |
| Cl2 | C13 | 1.722555 |
| O3 | C14 | 1.434872 |
| O3 | C12 | 1.327645 |
| O4 | C12 | 1.208058 |
| O5 | C21 | 1.368632 |
| O5 | C18 | 1.365956 |
| C6 | C10 | 1.509826 |
| C6 | C8 | 1.513758 |
| C6 | C9 | 1.509123 |
| C6 | C7 | 1.505143 |
| C7 | C8 | 1.514426 |
| C7 | C11 | 1.467970 |
| C7 | H27 | 1.083227 |
| C8 | H28 | 1.084729 |
| C8 | C12 | 1.479408 |
| C9 | H30 | 1.089509 |
| C9 | H31 | 1.091544 |
| C9 | H29 | 1.091666 |
| C10 | H32 | 1.091533 |
| C10 | H34 | 1.087251 |
| C10 | H33 | 1.091906 |
| C11 | C13 | 1.327150 |
| C11 | H35 | 1.083796 |
| C14 | H37 | 1.089424 |
| C14 | C15 | 1.502074 |
| C14 | H36 | 1.090889 |
| C15 | C16 | 1.391687 |
| C15 | C17 | 1.388886 |
| C16 | H38 | 1.083847 |
| C16 | C18 | 1.386874 |
| C17 | H39 | 1.082533 |
| C17 | C19 | 1.388146 |
| C18 | C20 | 1.389142 |
| C19 | H40 | 1.082228 |
| C19 | C20 | 1.385238 |
| C20 | H41 | 1.082893 |
| C21 | C22 | 1.389943 |
| C21 | C23 | 1.387671 |
| C22 | H42 | 1.082968 |
| C22 | C24 | 1.387146 |
| C23 | H43 | 1.082901 |
| C23 | C25 | 1.387754 |
| C24 | H44 | 1.082455 |
| C24 | C26 | 1.388594 |
| C25 | H45 | 1.082300 |
| C25 | C26 | 1.387664 |
| C26 | H46 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.02650213Eh |
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 | -1958.44806442 | Eh |
| Nuclear Repulsion | 2497.31576277 | Eh |
| Electronic Energy | -4455.76382719 | Eh |
| One Electron Energy | -7648.01273924 | Eh |
| Two Electron Energy | 3192.24891205 | Eh |
| Potential Energy | -3911.02447401 | Eh |
| Kinetic Energy | 1952.57640959 | Eh |
| Virial Ratio | 2.00300713 | |
| Dispersion correction | -0.023409537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.94755 | 25.00635 | 0.05880 |
| y | 20.76789 | -19.92225 | 0.84565 |
| z | -10.29790 | 10.42867 | 0.13076 |
| μ [Debye] | 2.18013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44806442 | Eh |
| Final Single Point Energy | -1958.47147396 | |
| CPCM Dielectric | -0.02650213 | Eh |
| Nuclear Repulsion | 2497.31576277 | Eh |
| Dispersion correction | -0.023409537 | Eh |
Report data
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