GENERAL INFO
| Title: | metconazole_trans_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207687 |
| 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 | 1.734251 |
| O2 | C6 | 1.418858 |
| O2 | H38 | 0.962796 |
| N3 | C11 | 1.448186 |
| N3 | N4 | 1.337196 |
| N3 | C16 | 1.332955 |
| N4 | C21 | 1.308183 |
| N5 | C21 | 1.346117 |
| N5 | C16 | 1.313167 |
| C6 | C7 | 1.573890 |
| C6 | C8 | 1.544470 |
| C6 | C11 | 1.528016 |
| C7 | C9 | 1.554505 |
| C7 | C14 | 1.532186 |
| C7 | C13 | 1.528924 |
| C8 | C12 | 1.537664 |
| C8 | C10 | 1.531814 |
| C8 | H23 | 1.094327 |
| C9 | C10 | 1.529486 |
| C9 | H25 | 1.092987 |
| C9 | H24 | 1.091309 |
| C10 | H27 | 1.094204 |
| C10 | H26 | 1.090902 |
| C11 | H29 | 1.091626 |
| C11 | H28 | 1.085815 |
| C12 | C15 | 1.502364 |
| C12 | H30 | 1.091155 |
| C12 | H31 | 1.090084 |
| C13 | H34 | 1.092189 |
| C13 | H33 | 1.091714 |
| C13 | H32 | 1.089925 |
| C14 | H35 | 1.091772 |
| C14 | H36 | 1.091519 |
| C14 | H37 | 1.090535 |
| C15 | C18 | 1.394437 |
| C15 | C17 | 1.391121 |
| C16 | H39 | 1.077177 |
| C17 | C19 | 1.388565 |
| C17 | H40 | 1.083299 |
| C18 | C20 | 1.385390 |
| C18 | H41 | 1.084195 |
| C19 | C22 | 1.384337 |
| C19 | H42 | 1.081509 |
| C20 | C22 | 1.387144 |
| C20 | H43 | 1.081565 |
| C21 | H44 | 1.078834 |
Solvation input
| CPCM Dielectric | -0.02922333Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.83817531 | Eh |
| Nuclear Repulsion | 1990.44613225 | Eh |
| Electronic Energy | -3351.28430756 | Eh |
| One Electron Energy | -5813.09896873 | Eh |
| Two Electron Energy | 2461.81466116 | Eh |
| Potential Energy | -2716.98468289 | Eh |
| Kinetic Energy | 1356.14650757 | Eh |
| Virial Ratio | 2.00345956 | |
| Dispersion correction | -0.025811583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.49306 | 36.08997 | -2.40308 |
| y | -0.67405 | 2.00163 | 1.32758 |
| z | -6.43448 | 6.23765 | -0.19683 |
| μ [Debye] | 6.99619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.83817531 | Eh |
| Final Single Point Energy | -1360.86398689 | |
| CPCM Dielectric | -0.02922333 | Eh |
| Nuclear Repulsion | 1990.44613225 | Eh |
| Dispersion correction | -0.025811583 | Eh |
Report data
This HTML file
