GENERAL INFO
| Title: | metconazole_trans_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465640 |
| 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 | 1.734646 |
| O2 | H38 | 0.963292 |
| O2 | C6 | 1.418206 |
| N3 | C11 | 1.455938 |
| N3 | C16 | 1.312812 |
| N3 | N4 | 1.345047 |
| N4 | C21 | 1.294066 |
| N5 | H45 | 1.014123 |
| N5 | C21 | 1.354711 |
| N5 | C16 | 1.326703 |
| C6 | C11 | 1.528426 |
| C6 | C7 | 1.575259 |
| C6 | C8 | 1.546657 |
| C7 | C9 | 1.552973 |
| C7 | C14 | 1.531935 |
| C7 | C13 | 1.528085 |
| C8 | C10 | 1.531641 |
| C8 | C12 | 1.538394 |
| C8 | H23 | 1.094432 |
| C9 | C10 | 1.527844 |
| C9 | H25 | 1.092580 |
| C9 | H24 | 1.091147 |
| C10 | H26 | 1.090466 |
| C10 | H27 | 1.093594 |
| C11 | H28 | 1.085190 |
| C11 | H29 | 1.090393 |
| C12 | H31 | 1.090110 |
| C12 | C15 | 1.502450 |
| C12 | H30 | 1.090927 |
| C13 | H32 | 1.090235 |
| C13 | H33 | 1.091479 |
| C13 | H34 | 1.091980 |
| C14 | H35 | 1.091285 |
| C14 | H36 | 1.090160 |
| C14 | H37 | 1.091805 |
| C15 | C18 | 1.391427 |
| C15 | C17 | 1.393888 |
| C16 | H39 | 1.076851 |
| C17 | H40 | 1.083995 |
| C17 | C19 | 1.385813 |
| C18 | C20 | 1.388320 |
| C18 | H41 | 1.083382 |
| C19 | C22 | 1.386911 |
| C19 | H42 | 1.081719 |
| C20 | H43 | 1.081672 |
| C20 | C22 | 1.384497 |
| C21 | H44 | 1.076877 |
Solvation input
| CPCM Dielectric | -0.11851224Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1361.29554396 | Eh |
| Nuclear Repulsion | 2007.75835497 | Eh |
| Electronic Energy | -3369.05389893 | Eh |
| One Electron Energy | -5827.11324077 | Eh |
| Two Electron Energy | 2458.05934184 | Eh |
| Potential Energy | -2717.74330027 | Eh |
| Kinetic Energy | 1356.44775631 | Eh |
| Virial Ratio | 2.00357388 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.35960 | 35.38949 | -2.97011 |
| y | 4.82789 | 1.90220 | 6.73009 |
| z | -2.73121 | 0.43992 | -2.29130 |
| μ [Debye] | 19.58432 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.29554396 | Eh |
| Dispersion correction | -0.02611636 | Eh |
| Final Single Point Energy | -1361.32166033 | Eh |
| CPCM Dielectric | -0.11851224 | Eh |
| Nuclear Repulsion | 2007.75835497 | Eh |
Report data
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