GENERAL INFO
| Title: | triticonazole_E_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205644 |
| 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 | 1.397825 |
| O1 | H28 | 0.962981 |
| N2 | C10 | 1.440605 |
| N2 | C14 | 1.335188 |
| N2 | N3 | 1.333509 |
| N3 | C15 | 1.309550 |
| N4 | C15 | 1.348042 |
| N4 | C14 | 1.312610 |
| C5 | C6 | 1.567645 |
| C5 | C7 | 1.539387 |
| C5 | C11 | 1.530924 |
| C5 | C12 | 1.523498 |
| C6 | C10 | 1.537628 |
| C6 | C8 | 1.514531 |
| C7 | C9 | 1.541829 |
| C7 | H17 | 1.091899 |
| C7 | H16 | 1.090934 |
| C8 | C9 | 1.506509 |
| C8 | C13 | 1.335361 |
| C9 | H19 | 1.093570 |
| C9 | H18 | 1.090240 |
| C10 | H21 | 1.089670 |
| C10 | H20 | 1.088267 |
| C11 | H23 | 1.092170 |
| C11 | H22 | 1.092048 |
| C11 | H24 | 1.091315 |
| C12 | H27 | 1.092136 |
| C12 | H25 | 1.091882 |
| C12 | H26 | 1.090904 |
| C13 | C31 | 1.470880 |
| C13 | H42 | 1.087893 |
| C14 | H29 | 1.078588 |
| C15 | H30 | 1.079014 |
| C31 | C33 | 1.398211 |
| C31 | C34 | 1.394363 |
| C32 | Cl41 | 1.732663 |
| C32 | C36 | 1.386122 |
| C32 | C35 | 1.385151 |
| C33 | C36 | 1.384651 |
| C33 | H37 | 1.083264 |
| C34 | C35 | 1.385605 |
| C34 | H38 | 1.077514 |
| C35 | H39 | 1.081704 |
| C36 | H40 | 1.081701 |
Solvation input
| CPCM Dielectric | -0.02551840Eh |
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 | -1359.61923008 | Eh |
| Nuclear Repulsion | 1991.13012457 | Eh |
| Electronic Energy | -3350.74935465 | Eh |
| One Electron Energy | -5813.52640820 | Eh |
| Two Electron Energy | 2462.77705355 | Eh |
| Potential Energy | -2714.59673635 | Eh |
| Kinetic Energy | 1354.97750626 | Eh |
| Virial Ratio | 2.00342568 | |
| Dispersion correction | -0.025180570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.25461 | -35.68724 | 2.56738 |
| y | 3.53714 | -2.25872 | 1.27842 |
| z | 0.32432 | -0.28950 | 0.03482 |
| μ [Debye] | 7.29057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61923008 | Eh |
| CPCM Dielectric | -0.0255184 | Eh |
| Nuclear Repulsion | 1991.13012457 | Eh |
| Dispersion correction | -0.025180570 | Eh |
Report data
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