GENERAL INFO
| Title: | metconazole_cis_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207770 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734625 |
| O2 | C6 | 1.410982 |
| O2 | H38 | 0.968598 |
| N3 | C11 | 1.448635 |
| N3 | N4 | 1.335485 |
| N3 | C16 | 1.332121 |
| N4 | C21 | 1.311097 |
| N5 | C21 | 1.343838 |
| N5 | C16 | 1.314332 |
| C6 | C7 | 1.561611 |
| C6 | C8 | 1.541204 |
| C6 | C11 | 1.532206 |
| C7 | C9 | 1.541701 |
| C7 | C13 | 1.531379 |
| C7 | C14 | 1.526651 |
| C8 | C10 | 1.536978 |
| C8 | C12 | 1.529785 |
| C8 | H23 | 1.094424 |
| C9 | C10 | 1.536509 |
| C9 | H24 | 1.091720 |
| C9 | H25 | 1.091369 |
| C10 | H26 | 1.091545 |
| C10 | H27 | 1.089819 |
| C11 | H29 | 1.091910 |
| C11 | H28 | 1.088323 |
| C12 | C15 | 1.503976 |
| C12 | H31 | 1.094237 |
| C12 | H30 | 1.090716 |
| C13 | H32 | 1.092104 |
| C13 | H33 | 1.092045 |
| C13 | H34 | 1.091333 |
| C14 | H35 | 1.092893 |
| C14 | H37 | 1.091048 |
| C14 | H36 | 1.090289 |
| C15 | C18 | 1.393874 |
| C15 | C17 | 1.391275 |
| C16 | H39 | 1.078798 |
| C17 | C19 | 1.388172 |
| C17 | H40 | 1.083258 |
| C18 | C20 | 1.385722 |
| C18 | H41 | 1.083876 |
| C19 | C22 | 1.384118 |
| C19 | H42 | 1.081760 |
| C20 | C22 | 1.386655 |
| C20 | H43 | 1.081723 |
| C21 | H44 | 1.078835 |
Solvation input
| CPCM Dielectric | -0.02550410Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1360.85628104 | Eh |
| Nuclear Repulsion | 1952.46487153 | Eh |
| Electronic Energy | -3313.32115257 | Eh |
| One Electron Energy | -5737.09473802 | Eh |
| Two Electron Energy | 2423.77358545 | Eh |
| Potential Energy | -2716.99446396 | Eh |
| Kinetic Energy | 1356.13818292 | Eh |
| Virial Ratio | 2.00347907 | |
| Dispersion correction | -0.025266368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.52515 | 27.36834 | -0.15681 |
| y | -10.83212 | 10.39413 | -0.43799 |
| z | -1.48891 | 2.47634 | 0.98744 |
| μ [Debye] | 2.77447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.85628104 | Eh |
| Final Single Point Energy | -1360.88154741 | |
| CPCM Dielectric | -0.0255041 | Eh |
| Nuclear Repulsion | 1952.46487153 | Eh |
| Dispersion correction | -0.025266368 | Eh |
Report data
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