GENERAL INFO
| Title: | metconazole_trans_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466654 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.733973 |
| O2 | C6 | 1.406702 |
| O2 | H38 | 0.964031 |
| N3 | C16 | 1.314091 |
| N3 | C11 | 1.459722 |
| N3 | N4 | 1.343607 |
| N4 | C21 | 1.293278 |
| N5 | C16 | 1.326482 |
| N5 | H45 | 1.013735 |
| N5 | C21 | 1.354562 |
| C6 | C11 | 1.536307 |
| C6 | C7 | 1.569983 |
| C6 | C8 | 1.543838 |
| C7 | C14 | 1.527117 |
| C7 | C13 | 1.533334 |
| C7 | C9 | 1.540702 |
| C8 | C12 | 1.528293 |
| C8 | H23 | 1.097019 |
| C8 | C10 | 1.528962 |
| C9 | H25 | 1.092151 |
| C9 | H24 | 1.091182 |
| C9 | C10 | 1.541334 |
| C10 | H26 | 1.093247 |
| C10 | H27 | 1.089779 |
| C11 | H29 | 1.088142 |
| C11 | H28 | 1.087679 |
| C12 | C15 | 1.504195 |
| C12 | H31 | 1.094001 |
| C12 | H30 | 1.090742 |
| C13 | H33 | 1.092064 |
| C13 | H32 | 1.091085 |
| C13 | H34 | 1.091215 |
| C14 | H37 | 1.090892 |
| C14 | H35 | 1.092694 |
| C14 | H36 | 1.091648 |
| C15 | C18 | 1.392893 |
| C15 | C17 | 1.391888 |
| C16 | H39 | 1.076144 |
| C17 | C19 | 1.387390 |
| C17 | H40 | 1.083489 |
| C18 | H41 | 1.083909 |
| C18 | C20 | 1.386537 |
| C19 | C22 | 1.384996 |
| C19 | H42 | 1.081939 |
| C20 | C22 | 1.386280 |
| C20 | H43 | 1.081963 |
| C21 | H44 | 1.076891 |
Solvation input
| CPCM Dielectric | -0.10397517Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.30279440 | Eh |
| Nuclear Repulsion | 1995.83545095 | Eh |
| Electronic Energy | -3357.13824535 | Eh |
| One Electron Energy | -5803.13238873 | Eh |
| Two Electron Energy | 2445.99414338 | Eh |
| Potential Energy | -2717.74739943 | Eh |
| Kinetic Energy | 1356.44460503 | Eh |
| Virial Ratio | 2.00358156 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.32311 | -33.80113 | 2.52198 |
| y | 7.75430 | -0.98675 | 6.76756 |
| z | 5.38606 | -3.38722 | 1.99884 |
| μ [Debye] | 19.04748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.3027944 | Eh |
| Dispersion correction | -0.02563698 | Eh |
| Final Single Point Energy | -1361.32843138 | Eh |
| CPCM Dielectric | -0.10397517 | Eh |
| Nuclear Repulsion | 1995.83545095 | Eh |
Report data
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