GENERAL INFO
| Title: | triticonazole_Z_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467073 |
| 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 |
|---|---|---|
| Cl1 | C22 | 1.730499 |
| O2 | C7 | 1.398697 |
| O2 | H43 | 0.964745 |
| N3 | C11 | 1.453970 |
| N3 | C16 | 1.324084 |
| N3 | N4 | 1.335633 |
| N4 | H35 | 1.015701 |
| N4 | C19 | 1.319957 |
| N5 | C16 | 1.323270 |
| N5 | C19 | 1.321999 |
| C6 | C12 | 1.531263 |
| C6 | C13 | 1.522664 |
| C6 | C8 | 1.533299 |
| C6 | C7 | 1.557471 |
| C7 | C11 | 1.541368 |
| C7 | C9 | 1.521209 |
| C8 | H24 | 1.092739 |
| C8 | H23 | 1.090621 |
| C8 | C10 | 1.536133 |
| C9 | C14 | 1.337281 |
| C9 | C10 | 1.504107 |
| C10 | H25 | 1.092921 |
| C10 | H26 | 1.092979 |
| C11 | H28 | 1.089187 |
| C11 | H27 | 1.088729 |
| C12 | H31 | 1.090928 |
| C12 | H30 | 1.092702 |
| C12 | H29 | 1.091656 |
| C13 | H32 | 1.092177 |
| C13 | H33 | 1.091549 |
| C13 | H34 | 1.091324 |
| C14 | C15 | 1.461682 |
| C14 | H36 | 1.087297 |
| C15 | C18 | 1.399442 |
| C15 | C17 | 1.400202 |
| C16 | H37 | 1.078348 |
| C17 | C20 | 1.383422 |
| C17 | H38 | 1.083451 |
| C18 | H39 | 1.078965 |
| C18 | C21 | 1.384916 |
| C19 | H40 | 1.078414 |
| C20 | C22 | 1.385830 |
| C20 | H41 | 1.081875 |
| C21 | C22 | 1.385844 |
| C21 | H42 | 1.081876 |
Solvation input
| CPCM Dielectric | -0.10744685Eh |
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 | -1360.06836987 | Eh |
| Nuclear Repulsion | 1970.97003421 | Eh |
| Electronic Energy | -3331.03840408 | Eh |
| One Electron Energy | -5749.96405312 | Eh |
| Two Electron Energy | 2418.92564904 | Eh |
| Potential Energy | -2715.34805983 | Eh |
| Kinetic Energy | 1355.27968996 | Eh |
| Virial Ratio | 2.00353335 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.63829 | -32.68828 | 3.95001 |
| y | -15.62513 | 17.03682 | 1.41169 |
| z | -2.04443 | 0.08214 | -1.96230 |
| μ [Debye] | 11.77105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.06836987 | Eh |
| Dispersion correction | -0.02456167 | Eh |
| Final Single Point Energy | -1360.09293154 | Eh |
| CPCM Dielectric | -0.10744685 | Eh |
| Nuclear Repulsion | 1970.97003421 | Eh |
Report data
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