GENERAL INFO
| Title: | triticonazole_E_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467062 |
| 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 | C6 | 1.399884 |
| O1 | H35 | 0.963868 |
| N2 | C14 | 1.313781 |
| N2 | N3 | 1.342648 |
| N2 | C10 | 1.453769 |
| N3 | C15 | 1.292816 |
| N4 | C14 | 1.325394 |
| N4 | H43 | 1.013798 |
| N4 | C15 | 1.356066 |
| C5 | C7 | 1.532174 |
| C5 | C12 | 1.520757 |
| C5 | C6 | 1.559543 |
| C5 | C11 | 1.533557 |
| C6 | C10 | 1.554797 |
| C6 | C8 | 1.529190 |
| C7 | H23 | 1.090910 |
| C7 | C9 | 1.530001 |
| C7 | H24 | 1.094058 |
| C8 | C9 | 1.509347 |
| C8 | C13 | 1.331322 |
| C9 | H26 | 1.090920 |
| C9 | H25 | 1.092651 |
| C10 | H28 | 1.087127 |
| C10 | H27 | 1.087303 |
| C11 | H30 | 1.092620 |
| C11 | H29 | 1.091649 |
| C11 | H31 | 1.091221 |
| C12 | H34 | 1.092047 |
| C12 | H33 | 1.091826 |
| C12 | H32 | 1.090082 |
| C13 | C16 | 1.482878 |
| C13 | H42 | 1.088047 |
| C14 | H36 | 1.078334 |
| C15 | H37 | 1.077056 |
| C16 | C18 | 1.393157 |
| C16 | C19 | 1.393037 |
| C17 | C20 | 1.384823 |
| C17 | Cl22 | 1.733251 |
| C17 | C21 | 1.386651 |
| C18 | H38 | 1.082966 |
| C18 | C21 | 1.385966 |
| C19 | C20 | 1.387954 |
| C19 | H39 | 1.083231 |
| C20 | H40 | 1.081981 |
| C21 | H41 | 1.081866 |
Solvation input
| CPCM Dielectric | -0.09754370Eh |
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 | -1360.06739617 | Eh |
| Nuclear Repulsion | 2023.93549601 | Eh |
| Electronic Energy | -3384.00289217 | Eh |
| One Electron Energy | -5857.11381988 | Eh |
| Two Electron Energy | 2473.11092771 | Eh |
| Potential Energy | -2715.36157213 | Eh |
| Kinetic Energy | 1355.29417596 | Eh |
| Virial Ratio | 2.00352191 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.88639 | 35.53893 | -0.34747 |
| y | -0.76483 | -2.71451 | -3.47935 |
| z | -0.11402 | 0.81042 | 0.69641 |
| μ [Debye] | 9.06234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.06739617 | Eh |
| Dispersion correction | -0.02627349 | Eh |
| Final Single Point Energy | -1360.09366966 | Eh |
| CPCM Dielectric | -0.0975437 | Eh |
| Nuclear Repulsion | 2023.93549601 | Eh |
Report data
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