GENERAL INFO
| Title: | triticonazole_E_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205655 |
| 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 |
|---|---|---|
| O1 | C6 | 1.397710 |
| O1 | H28 | 0.969443 |
| N2 | C10 | 1.444015 |
| N2 | N3 | 1.337716 |
| N2 | C14 | 1.332418 |
| N3 | C15 | 1.310588 |
| N4 | C15 | 1.344710 |
| N4 | C14 | 1.313723 |
| C5 | C6 | 1.555580 |
| C5 | C7 | 1.532246 |
| C5 | C11 | 1.531905 |
| C5 | C12 | 1.522950 |
| C6 | C10 | 1.547236 |
| C6 | C8 | 1.523203 |
| C7 | C9 | 1.533209 |
| C7 | H17 | 1.092909 |
| C7 | H16 | 1.091105 |
| C8 | C9 | 1.516175 |
| C8 | C13 | 1.333344 |
| C9 | H19 | 1.092150 |
| C9 | H18 | 1.091841 |
| C10 | H21 | 1.090564 |
| C10 | H20 | 1.088696 |
| C11 | H24 | 1.092162 |
| C11 | H22 | 1.091894 |
| C11 | H23 | 1.089958 |
| C12 | H25 | 1.091974 |
| C12 | H27 | 1.091797 |
| C12 | H26 | 1.091393 |
| C13 | C31 | 1.473976 |
| C13 | H42 | 1.088997 |
| C14 | H29 | 1.078659 |
| C15 | H30 | 1.078512 |
| C31 | C34 | 1.395790 |
| C31 | C33 | 1.394919 |
| C32 | Cl41 | 1.734458 |
| C32 | C36 | 1.385238 |
| C32 | C35 | 1.385016 |
| C33 | C36 | 1.386480 |
| C33 | H37 | 1.080371 |
| C34 | C35 | 1.384624 |
| C34 | H38 | 1.082707 |
| C35 | H39 | 1.081691 |
| C36 | H40 | 1.081856 |
Solvation input
| CPCM Dielectric | -0.02352689Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1359.62008851 | Eh |
| Nuclear Repulsion | 2033.46374552 | Eh |
| Electronic Energy | -3393.08383403 | Eh |
| One Electron Energy | -5898.34475732 | Eh |
| Two Electron Energy | 2505.26092329 | Eh |
| Potential Energy | -2714.59882320 | Eh |
| Kinetic Energy | 1354.97873469 | Eh |
| Virial Ratio | 2.00342541 | |
| Dispersion correction | -0.027119521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.32615 | -37.78334 | 2.54282 |
| y | 3.04783 | -3.57598 | -0.52816 |
| z | 2.38450 | -1.38709 | 0.99741 |
| μ [Debye] | 7.07136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.62008851 | Eh |
| Final Single Point Energy | -1359.64720803 | |
| CPCM Dielectric | -0.02352689 | Eh |
| Nuclear Repulsion | 2033.46374552 | Eh |
| Dispersion correction | -0.027119521 | Eh |
Report data
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