GENERAL INFO
| Title: | triticonazole_Z_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205585 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.731067 |
| O2 | C7 | 1.402299 |
| O2 | H35 | 0.963655 |
| N3 | C11 | 1.441360 |
| N3 | C16 | 1.335246 |
| N3 | N4 | 1.334061 |
| N4 | C19 | 1.307873 |
| N5 | C19 | 1.347664 |
| N5 | C16 | 1.312107 |
| C6 | C7 | 1.555955 |
| C6 | C8 | 1.534018 |
| C6 | C12 | 1.531033 |
| C6 | C13 | 1.522910 |
| C7 | C11 | 1.542922 |
| C7 | C9 | 1.517887 |
| C8 | C10 | 1.536553 |
| C8 | H24 | 1.092818 |
| C8 | H23 | 1.091063 |
| C9 | C10 | 1.503185 |
| C9 | C14 | 1.336055 |
| C10 | H26 | 1.093144 |
| C10 | H25 | 1.092831 |
| C11 | H28 | 1.090611 |
| C11 | H27 | 1.087324 |
| C12 | H29 | 1.092983 |
| C12 | H31 | 1.091848 |
| C12 | H30 | 1.091481 |
| C13 | H33 | 1.092175 |
| C13 | H34 | 1.091827 |
| C13 | H32 | 1.091078 |
| C14 | C15 | 1.459849 |
| C14 | H36 | 1.086403 |
| C15 | C17 | 1.400406 |
| C15 | C18 | 1.399365 |
| C16 | H37 | 1.078325 |
| C17 | C20 | 1.383195 |
| C17 | H38 | 1.083289 |
| C18 | C21 | 1.385096 |
| C18 | H39 | 1.078692 |
| C19 | H40 | 1.079253 |
| C20 | C22 | 1.385850 |
| C20 | H41 | 1.081757 |
| C21 | C22 | 1.385661 |
| C21 | H42 | 1.081838 |
Solvation input
| CPCM Dielectric | -0.02680567Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1359.62803867 | Eh |
| Nuclear Repulsion | 1954.94236834 | Eh |
| Electronic Energy | -3314.57040701 | Eh |
| One Electron Energy | -5741.06053456 | Eh |
| Two Electron Energy | 2426.49012755 | Eh |
| Potential Energy | -2714.61634782 | Eh |
| Kinetic Energy | 1354.98830915 | Eh |
| Virial Ratio | 2.00342418 | |
| Dispersion correction | -0.023893550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.45069 | 34.63694 | -1.81375 |
| y | 16.33171 | -14.26909 | 2.06262 |
| z | 0.53405 | -0.33938 | 0.19467 |
| μ [Debye] | 6.99895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62803867 | Eh |
| Final Single Point Energy | -1359.65193222 | |
| CPCM Dielectric | -0.02680567 | Eh |
| Nuclear Repulsion | 1954.94236834 | Eh |
| Dispersion correction | -0.023893550 | Eh |
Report data
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