GENERAL INFO
| Title: | triticonazole_E_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205650 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.399036 |
| O1 | H28 | 0.961672 |
| N2 | C10 | 1.443308 |
| N2 | C14 | 1.335264 |
| N2 | N3 | 1.334884 |
| N3 | C15 | 1.309081 |
| N4 | C15 | 1.347555 |
| N4 | C14 | 1.311781 |
| C5 | C6 | 1.561235 |
| C5 | C7 | 1.536317 |
| C5 | C11 | 1.531270 |
| C5 | C12 | 1.522391 |
| C6 | C10 | 1.536789 |
| C6 | C8 | 1.515234 |
| C7 | C9 | 1.540462 |
| C7 | H17 | 1.092296 |
| C7 | H16 | 1.091124 |
| C8 | C9 | 1.509932 |
| C8 | C13 | 1.330310 |
| C9 | H19 | 1.092864 |
| C9 | H18 | 1.090652 |
| C10 | H21 | 1.090484 |
| C10 | H20 | 1.087797 |
| C11 | H24 | 1.092974 |
| C11 | H23 | 1.092546 |
| C11 | H22 | 1.091426 |
| C12 | H27 | 1.092260 |
| C12 | H25 | 1.092083 |
| C12 | H26 | 1.090984 |
| C13 | C31 | 1.479376 |
| C13 | H42 | 1.088641 |
| C14 | H29 | 1.078003 |
| C15 | H30 | 1.079321 |
| C31 | C34 | 1.393321 |
| C31 | C33 | 1.392359 |
| C32 | Cl41 | 1.734078 |
| C32 | C35 | 1.385605 |
| C32 | C36 | 1.385371 |
| C33 | C36 | 1.385660 |
| C33 | H37 | 1.081976 |
| C34 | C35 | 1.386601 |
| C34 | H38 | 1.083963 |
| C35 | H39 | 1.081758 |
| C36 | H40 | 1.081684 |
Solvation input
| CPCM Dielectric | -0.02501017Eh |
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 | -1359.61762484 | Eh |
| Nuclear Repulsion | 2015.01558377 | Eh |
| Electronic Energy | -3374.63320861 | Eh |
| One Electron Energy | -5861.44991332 | Eh |
| Two Electron Energy | 2486.81670470 | Eh |
| Potential Energy | -2714.59801709 | Eh |
| Kinetic Energy | 1354.98039225 | Eh |
| Virial Ratio | 2.00342236 | |
| Dispersion correction | -0.026360106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.92234 | -36.33743 | 2.58491 |
| y | 4.23379 | -2.95879 | 1.27500 |
| z | 1.55219 | -1.28938 | 0.26281 |
| μ [Debye] | 7.35651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61762484 | Eh |
| CPCM Dielectric | -0.02501017 | Eh |
| Nuclear Repulsion | 2015.01558377 | Eh |
| Dispersion correction | -0.026360106 | Eh |
Report data
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