GENERAL INFO
| Title: | triticonazole_E_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205651 |
| 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 | 1.398859 |
| O1 | H28 | 0.961667 |
| N2 | C10 | 1.443104 |
| N2 | C14 | 1.335179 |
| N2 | N3 | 1.334828 |
| N3 | C15 | 1.309102 |
| N4 | C15 | 1.347526 |
| N4 | C14 | 1.311931 |
| C5 | C6 | 1.561606 |
| C5 | C7 | 1.536824 |
| C5 | C11 | 1.531297 |
| C5 | C12 | 1.522372 |
| C6 | C10 | 1.536836 |
| C6 | C8 | 1.515012 |
| C7 | C9 | 1.540887 |
| C7 | H17 | 1.092323 |
| C7 | H16 | 1.091055 |
| C8 | C9 | 1.509361 |
| C8 | C13 | 1.330180 |
| C9 | H19 | 1.092968 |
| C9 | H18 | 1.090550 |
| C10 | H21 | 1.090478 |
| C10 | H20 | 1.087809 |
| C11 | H22 | 1.092894 |
| C11 | H24 | 1.092464 |
| C11 | H23 | 1.091410 |
| C12 | H27 | 1.092246 |
| C12 | H25 | 1.092024 |
| C12 | H26 | 1.090979 |
| C13 | C31 | 1.479452 |
| C13 | H42 | 1.088602 |
| C14 | H29 | 1.077958 |
| C15 | H30 | 1.079327 |
| C31 | C33 | 1.393408 |
| C31 | C34 | 1.392282 |
| C32 | Cl41 | 1.734025 |
| C32 | C36 | 1.385565 |
| C32 | C35 | 1.385437 |
| C33 | C36 | 1.386697 |
| C33 | H37 | 1.084060 |
| C34 | C35 | 1.385689 |
| C34 | H38 | 1.081947 |
| C35 | H39 | 1.081678 |
| C36 | H40 | 1.081751 |
Solvation input
| CPCM Dielectric | -0.02482200Eh |
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 | -1359.61767126 | Eh |
| Nuclear Repulsion | 2014.30873777 | Eh |
| Electronic Energy | -3373.92640904 | Eh |
| One Electron Energy | -5860.01767213 | Eh |
| Two Electron Energy | 2486.09126309 | Eh |
| Potential Energy | -2714.59935257 | Eh |
| Kinetic Energy | 1354.98168131 | Eh |
| Virial Ratio | 2.00342144 | |
| Dispersion correction | -0.026339810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.79576 | -36.23812 | 2.55764 |
| y | 4.15916 | -2.86977 | 1.28939 |
| z | 0.96390 | -0.81993 | 0.14397 |
| μ [Debye] | 7.28960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61767126 | Eh |
| Final Single Point Energy | -1359.64401107 | |
| CPCM Dielectric | -0.024822 | Eh |
| Nuclear Repulsion | 2014.30873777 | Eh |
| Dispersion correction | -0.026339810 | Eh |
Report data
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