GENERAL INFO
| Title: | triticonazole_E_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467056 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H21ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H35 | 0.964205 |
| O1 | C6 | 1.414386 |
| N2 | N3 | 1.335906 |
| N2 | C14 | 1.325815 |
| N2 | C10 | 1.457095 |
| N3 | H43 | 1.017724 |
| N3 | C15 | 1.319204 |
| N4 | C14 | 1.321432 |
| N4 | C15 | 1.323784 |
| C5 | C6 | 1.580473 |
| C5 | C12 | 1.536017 |
| C5 | C11 | 1.522449 |
| C5 | C7 | 1.534175 |
| C6 | C10 | 1.528276 |
| C6 | C8 | 1.531665 |
| C7 | H23 | 1.094939 |
| C7 | C9 | 1.522753 |
| C7 | H24 | 1.091117 |
| C8 | C9 | 1.507097 |
| C8 | C13 | 1.332878 |
| C9 | H26 | 1.093755 |
| C9 | H25 | 1.089918 |
| C10 | H28 | 1.092346 |
| C10 | H27 | 1.085774 |
| C11 | H29 | 1.091775 |
| C11 | H31 | 1.089913 |
| C11 | H30 | 1.092367 |
| C12 | H32 | 1.091199 |
| C12 | H34 | 1.091208 |
| C12 | H33 | 1.091020 |
| C13 | C16 | 1.478663 |
| C13 | H42 | 1.088379 |
| C14 | H36 | 1.078839 |
| C15 | H37 | 1.078410 |
| C16 | C18 | 1.394463 |
| C16 | C19 | 1.393705 |
| C17 | C20 | 1.385669 |
| C17 | C21 | 1.385646 |
| C17 | Cl22 | 1.731628 |
| C18 | C21 | 1.386318 |
| C18 | H38 | 1.081677 |
| C19 | C20 | 1.386541 |
| C19 | H39 | 1.083219 |
| C20 | H40 | 1.081854 |
| C21 | H41 | 1.081873 |
Solvation input
| CPCM Dielectric | -0.09787072Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| Cl | 2.3800 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.05495881 | Eh |
| Nuclear Repulsion | 2063.77186117 | Eh |
| Electronic Energy | -3423.82681998 | Eh |
| One Electron Energy | -5934.85654795 | Eh |
| Two Electron Energy | 2511.02972797 | Eh |
| Potential Energy | -2715.34176733 | Eh |
| Kinetic Energy | 1355.28680852 | Eh |
| Virial Ratio | 2.00351819 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.42438 | -39.87466 | 2.54972 |
| y | -1.29362 | 2.48632 | 1.19270 |
| z | 0.38781 | 0.56982 | 0.95763 |
| μ [Debye] | 7.55759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.05495881 | Eh |
| Dispersion correction | -0.02840096 | Eh |
| Final Single Point Energy | -1360.08335976 | Eh |
| CPCM Dielectric | -0.09787072 | Eh |
| Nuclear Repulsion | 2063.77186117 | Eh |
Report data
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