GENERAL INFO
| Title: | triticonazole_E_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205653 |
| 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 | 1.398874 |
| O1 | H28 | 0.961792 |
| N2 | C10 | 1.442954 |
| N2 | C14 | 1.335067 |
| N2 | N3 | 1.334849 |
| N3 | C15 | 1.309295 |
| N4 | C15 | 1.347514 |
| N4 | C14 | 1.311954 |
| C5 | C6 | 1.561452 |
| C5 | C7 | 1.537228 |
| C5 | C11 | 1.531293 |
| C5 | C12 | 1.522531 |
| C6 | C10 | 1.536993 |
| C6 | C8 | 1.514608 |
| C7 | C9 | 1.541253 |
| C7 | H17 | 1.092203 |
| C7 | H16 | 1.091067 |
| C8 | C9 | 1.508915 |
| C8 | C13 | 1.329870 |
| C9 | H19 | 1.092942 |
| C9 | H18 | 1.090499 |
| C10 | H21 | 1.090328 |
| C10 | H20 | 1.087720 |
| C11 | H22 | 1.092839 |
| C11 | H24 | 1.092481 |
| C11 | H23 | 1.091376 |
| C12 | H27 | 1.092176 |
| C12 | H25 | 1.092017 |
| C12 | H26 | 1.090893 |
| C13 | C31 | 1.479951 |
| C13 | H42 | 1.088608 |
| C14 | H29 | 1.077983 |
| C15 | H30 | 1.079255 |
| C31 | C34 | 1.393440 |
| C31 | C33 | 1.392186 |
| C32 | Cl41 | 1.734044 |
| C32 | C36 | 1.385544 |
| C32 | C35 | 1.385538 |
| C33 | C36 | 1.385785 |
| C33 | H37 | 1.081892 |
| C34 | C35 | 1.386794 |
| C34 | H38 | 1.084105 |
| C35 | H39 | 1.081763 |
| C36 | H40 | 1.081683 |
Solvation input
| CPCM Dielectric | -0.02479227Eh |
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 | -1359.61777570 | Eh |
| Nuclear Repulsion | 2012.87570606 | Eh |
| Electronic Energy | -3372.49348176 | Eh |
| One Electron Energy | -5857.13171942 | Eh |
| Two Electron Energy | 2484.63823766 | Eh |
| Potential Energy | -2714.59837749 | Eh |
| Kinetic Energy | 1354.98060178 | Eh |
| Virial Ratio | 2.00342232 | |
| Dispersion correction | -0.026287057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.63566 | -36.09583 | 2.53983 |
| y | 4.06848 | -2.77892 | 1.28956 |
| z | 1.52550 | -1.27150 | 0.25400 |
| μ [Debye] | 7.26893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6177757 | Eh |
| Final Single Point Energy | -1359.64406276 | |
| CPCM Dielectric | -0.02479227 | Eh |
| Nuclear Repulsion | 2012.87570606 | Eh |
| Dispersion correction | -0.026287057 | Eh |
Report data
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