GENERAL INFO
| Title: | Permethrin_trans_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417800 |
| 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 | 1.721647 |
| Cl2 | C13 | 1.723796 |
| O3 | C14 | 1.427182 |
| O3 | C12 | 1.333286 |
| O4 | C12 | 1.206015 |
| O5 | C18 | 1.367603 |
| O5 | C21 | 1.366067 |
| C6 | C7 | 1.505869 |
| C6 | C8 | 1.516187 |
| C6 | C10 | 1.509109 |
| C6 | C9 | 1.509095 |
| C7 | C11 | 1.467660 |
| C7 | H27 | 1.084179 |
| C7 | C8 | 1.509854 |
| C8 | H28 | 1.084562 |
| C8 | C12 | 1.477072 |
| C9 | H31 | 1.091806 |
| C9 | H29 | 1.091850 |
| C9 | H30 | 1.089170 |
| C10 | H34 | 1.088067 |
| C10 | H32 | 1.091770 |
| C10 | H33 | 1.092499 |
| C11 | C13 | 1.326879 |
| C11 | H35 | 1.083553 |
| C14 | H37 | 1.092141 |
| C14 | H36 | 1.090921 |
| C14 | C15 | 1.503731 |
| C15 | C17 | 1.389069 |
| C15 | C16 | 1.391147 |
| C16 | H38 | 1.083647 |
| C16 | C18 | 1.385717 |
| C17 | C19 | 1.388120 |
| C17 | H39 | 1.083018 |
| C18 | C20 | 1.389857 |
| C19 | C20 | 1.385812 |
| C19 | H40 | 1.082464 |
| C20 | H41 | 1.082735 |
| C21 | C23 | 1.388731 |
| C21 | C22 | 1.390353 |
| C22 | H42 | 1.082800 |
| C22 | C24 | 1.388257 |
| C23 | H43 | 1.082826 |
| C23 | C25 | 1.386813 |
| C24 | H44 | 1.082587 |
| C24 | C26 | 1.387929 |
| C25 | H45 | 1.082308 |
| C25 | C26 | 1.388338 |
| C26 | H46 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.02604141Eh |
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 | -1958.44987868 | Eh |
| Nuclear Repulsion | 2496.72330311 | Eh |
| Electronic Energy | -4455.17318179 | Eh |
| One Electron Energy | -7647.18479137 | Eh |
| Two Electron Energy | 3192.01160959 | Eh |
| Potential Energy | -3911.01668657 | Eh |
| Kinetic Energy | 1952.56680789 | Eh |
| Virial Ratio | 2.00301299 | |
| Dispersion correction | -0.023940620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.86660 | 19.30570 | -0.56091 |
| y | 34.04781 | -32.99114 | 1.05667 |
| z | -1.88931 | 1.05999 | -0.82932 |
| μ [Debye] | 3.69998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44987868 | Eh |
| Final Single Point Energy | -1958.4738193 | |
| CPCM Dielectric | -0.02604141 | Eh |
| Nuclear Repulsion | 2496.72330311 | Eh |
| Dispersion correction | -0.023940620 | Eh |
Report data
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