GENERAL INFO
| Title: | triticonazole_E_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467063 |
| 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 | 1.414369 |
| O1 | H35 | 0.964387 |
| N2 | C14 | 1.313606 |
| N2 | C10 | 1.456840 |
| N2 | N3 | 1.343046 |
| N3 | C15 | 1.293547 |
| N4 | C14 | 1.326278 |
| N4 | H43 | 1.014004 |
| N4 | C15 | 1.355023 |
| C5 | C7 | 1.535858 |
| C5 | C6 | 1.568290 |
| C5 | C12 | 1.532010 |
| C5 | C11 | 1.523685 |
| C6 | C8 | 1.533221 |
| C6 | C10 | 1.531908 |
| C7 | H23 | 1.095255 |
| C7 | H24 | 1.090904 |
| C7 | C9 | 1.521449 |
| C8 | C9 | 1.512534 |
| C8 | C13 | 1.337024 |
| C9 | H25 | 1.090526 |
| C9 | H26 | 1.093445 |
| C10 | H28 | 1.085556 |
| C10 | H27 | 1.086371 |
| C11 | H30 | 1.089798 |
| C11 | H31 | 1.092140 |
| C11 | H29 | 1.090560 |
| C12 | H33 | 1.090621 |
| C12 | H34 | 1.091596 |
| C12 | H32 | 1.091931 |
| C13 | C16 | 1.471624 |
| C13 | H42 | 1.088232 |
| C14 | H36 | 1.076919 |
| C15 | H37 | 1.076905 |
| C16 | C19 | 1.396103 |
| C16 | C18 | 1.397286 |
| C17 | C20 | 1.385368 |
| C17 | C21 | 1.386496 |
| C17 | Cl22 | 1.731590 |
| C18 | C21 | 1.384229 |
| C18 | H38 | 1.083257 |
| C19 | C20 | 1.386563 |
| C19 | H39 | 1.080799 |
| C20 | H40 | 1.081950 |
| C21 | H41 | 1.081820 |
Solvation input
| CPCM Dielectric | -0.09972455Eh |
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 | -1360.06963406 | Eh |
| Nuclear Repulsion | 1988.13695694 | Eh |
| Electronic Energy | -3348.20659101 | Eh |
| One Electron Energy | -5786.17295247 | Eh |
| Two Electron Energy | 2437.96636147 | Eh |
| Potential Energy | -2715.35480654 | Eh |
| Kinetic Energy | 1355.28517247 | Eh |
| Virial Ratio | 2.00353022 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.41995 | 35.60600 | -1.81395 |
| y | -3.86799 | -0.40175 | -4.26974 |
| z | 0.36084 | 2.14072 | 2.50156 |
| μ [Debye] | 13.39672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.06963406 | Eh |
| Dispersion correction | -0.02513637 | Eh |
| Final Single Point Energy | -1360.09477043 | Eh |
| CPCM Dielectric | -0.09972455 | Eh |
| Nuclear Repulsion | 1988.13695694 | Eh |
Report data
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