GENERAL INFO
| Title: | triticonazole_Z_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467071 |
| 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 | 1.730467 |
| O2 | H43 | 0.964753 |
| O2 | C7 | 1.398513 |
| N3 | C11 | 1.454078 |
| N3 | C16 | 1.323985 |
| N3 | N4 | 1.335623 |
| N4 | H35 | 1.015706 |
| N4 | C19 | 1.319984 |
| N5 | C16 | 1.323256 |
| N5 | C19 | 1.321949 |
| C6 | C12 | 1.531323 |
| C6 | C13 | 1.522591 |
| C6 | C8 | 1.533200 |
| C6 | C7 | 1.557630 |
| C7 | C11 | 1.541269 |
| C7 | C9 | 1.520903 |
| C8 | H24 | 1.092727 |
| C8 | H23 | 1.090606 |
| C8 | C10 | 1.536583 |
| C9 | C14 | 1.337209 |
| C9 | C10 | 1.504198 |
| C10 | H25 | 1.092906 |
| C10 | H26 | 1.092932 |
| C11 | H27 | 1.088724 |
| C11 | H28 | 1.089144 |
| C12 | H31 | 1.092693 |
| C12 | H30 | 1.091698 |
| C12 | H29 | 1.090918 |
| C13 | H34 | 1.091302 |
| C13 | H33 | 1.091551 |
| C13 | H32 | 1.092171 |
| C14 | C15 | 1.461793 |
| C14 | H36 | 1.087240 |
| C15 | C18 | 1.399376 |
| C15 | C17 | 1.400097 |
| C16 | H37 | 1.078357 |
| C17 | C20 | 1.383448 |
| C17 | H38 | 1.083449 |
| C18 | H39 | 1.078893 |
| C18 | C21 | 1.384902 |
| C19 | H40 | 1.078438 |
| C20 | C22 | 1.385948 |
| C20 | H41 | 1.081850 |
| C21 | C22 | 1.385737 |
| C21 | H42 | 1.081856 |
Solvation input
| CPCM Dielectric | -0.10750360Eh |
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 | -1360.06846964 | Eh |
| Nuclear Repulsion | 1969.22245278 | Eh |
| Electronic Energy | -3329.29092243 | Eh |
| One Electron Energy | -5746.49496595 | Eh |
| Two Electron Energy | 2417.20404352 | Eh |
| Potential Energy | -2715.34890769 | Eh |
| Kinetic Energy | 1355.28043804 | Eh |
| Virial Ratio | 2.00353287 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.51104 | -32.53607 | 3.97498 |
| y | -15.46189 | 16.90238 | 1.44050 |
| z | -2.02230 | 0.05725 | -1.96505 |
| μ [Debye] | 11.85058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.06846964 | Eh |
| Dispersion correction | -0.02447922 | Eh |
| Final Single Point Energy | -1360.09294886 | Eh |
| CPCM Dielectric | -0.1075036 | Eh |
| Nuclear Repulsion | 1969.22245278 | Eh |
Report data
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