GENERAL INFO
| Title: | metconazole_trans_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466653 |
| 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 | 1.734178 |
| O2 | C6 | 1.415513 |
| O2 | H38 | 0.963806 |
| N3 | C11 | 1.457454 |
| N3 | C16 | 1.313092 |
| N3 | N4 | 1.343054 |
| N4 | C21 | 1.292940 |
| N5 | H45 | 1.014045 |
| N5 | C21 | 1.354787 |
| N5 | C16 | 1.326495 |
| C6 | C11 | 1.532740 |
| C6 | C7 | 1.559325 |
| C6 | C8 | 1.563817 |
| C7 | C14 | 1.531566 |
| C7 | C9 | 1.533404 |
| C7 | C13 | 1.523880 |
| C8 | H23 | 1.094126 |
| C8 | C12 | 1.536390 |
| C8 | C10 | 1.547069 |
| C9 | H25 | 1.091680 |
| C9 | H24 | 1.094978 |
| C9 | C10 | 1.526371 |
| C10 | H26 | 1.092302 |
| C10 | H27 | 1.090068 |
| C11 | H29 | 1.090359 |
| C11 | H28 | 1.086227 |
| C12 | H30 | 1.092260 |
| C12 | H31 | 1.090221 |
| C12 | C15 | 1.504269 |
| C13 | H33 | 1.089741 |
| C13 | H34 | 1.091925 |
| C13 | H32 | 1.092814 |
| C14 | H37 | 1.091856 |
| C14 | H35 | 1.091539 |
| C14 | H36 | 1.090086 |
| C15 | C17 | 1.390963 |
| C15 | C18 | 1.394059 |
| C16 | H39 | 1.076796 |
| C17 | H40 | 1.083427 |
| C17 | C19 | 1.388868 |
| C18 | C20 | 1.385030 |
| C18 | H41 | 1.084008 |
| C19 | C22 | 1.384225 |
| C19 | H42 | 1.081903 |
| C20 | C22 | 1.386783 |
| C20 | H43 | 1.081920 |
| C21 | H44 | 1.077163 |
Solvation input
| CPCM Dielectric | -0.10495167Eh |
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 | -1361.30206097 | Eh |
| Nuclear Repulsion | 1994.35067073 | Eh |
| Electronic Energy | -3355.65273170 | Eh |
| One Electron Energy | -5800.52153504 | Eh |
| Two Electron Energy | 2444.86880335 | Eh |
| Potential Energy | -2717.75131557 | Eh |
| Kinetic Energy | 1356.44925460 | Eh |
| Virial Ratio | 2.00357758 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.58981 | -34.22045 | 3.36936 |
| y | 6.17712 | 0.76204 | 6.93916 |
| z | 2.51541 | -0.46737 | 2.04805 |
| μ [Debye] | 20.28652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.30206097 | Eh |
| Dispersion correction | -0.02555128 | Eh |
| Final Single Point Energy | -1361.32761224 | Eh |
| CPCM Dielectric | -0.10495167 | Eh |
| Nuclear Repulsion | 1994.35067073 | Eh |
Report data
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