GENERAL INFO
| Title: | metconazole_trans_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466659 |
| 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 | 1.733924 |
| O2 | C6 | 1.404029 |
| O2 | H38 | 0.963057 |
| N3 | C16 | 1.313822 |
| N3 | N4 | 1.343248 |
| N3 | C11 | 1.456697 |
| N4 | C21 | 1.292355 |
| N5 | C16 | 1.325637 |
| N5 | C21 | 1.355800 |
| N5 | H45 | 1.013513 |
| C6 | C11 | 1.548725 |
| C6 | C7 | 1.560996 |
| C6 | C8 | 1.547992 |
| C7 | C9 | 1.536546 |
| C7 | C14 | 1.523359 |
| C7 | C13 | 1.533943 |
| C8 | H23 | 1.094726 |
| C8 | C10 | 1.534582 |
| C8 | C12 | 1.530922 |
| C9 | H25 | 1.092925 |
| C9 | C10 | 1.541742 |
| C9 | H24 | 1.091126 |
| C10 | H27 | 1.090244 |
| C10 | H26 | 1.092664 |
| C11 | H29 | 1.087314 |
| C11 | H28 | 1.086695 |
| C12 | H31 | 1.092932 |
| C12 | H30 | 1.094443 |
| C12 | C15 | 1.504755 |
| C13 | H34 | 1.090732 |
| C13 | H32 | 1.090974 |
| C13 | H33 | 1.091846 |
| C14 | H36 | 1.089591 |
| C14 | H35 | 1.092132 |
| C14 | H37 | 1.092474 |
| C15 | C18 | 1.394832 |
| C15 | C17 | 1.390568 |
| C16 | H39 | 1.077520 |
| C17 | C19 | 1.389218 |
| C17 | H40 | 1.083945 |
| C18 | C20 | 1.384674 |
| C18 | H41 | 1.083726 |
| C19 | H42 | 1.082069 |
| C19 | C22 | 1.383690 |
| C20 | H43 | 1.081989 |
| C20 | C22 | 1.387499 |
| C21 | H44 | 1.076979 |
Solvation input
| CPCM Dielectric | -0.10001676Eh |
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 | -1361.29901876 | Eh |
| Nuclear Repulsion | 2066.63594800 | Eh |
| Electronic Energy | -3427.93496676 | Eh |
| One Electron Energy | -5943.61492855 | Eh |
| Two Electron Energy | 2515.67996179 | Eh |
| Potential Energy | -2717.75943354 | Eh |
| Kinetic Energy | 1356.46041478 | Eh |
| Virial Ratio | 2.00356708 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.98234 | -36.46332 | 0.51902 |
| y | -0.04965 | 3.72394 | 3.67429 |
| z | -3.35429 | 3.92314 | 0.56885 |
| μ [Debye] | 9.54219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29901876 | Eh |
| Dispersion correction | -0.02787764 | Eh |
| Final Single Point Energy | -1361.32689641 | Eh |
| CPCM Dielectric | -0.10001676 | Eh |
| Nuclear Repulsion | 2066.635948 | Eh |
Report data
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