GENERAL INFO
| Title: | triticonazole_E_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205643 |
| 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 | 1.398344 |
| O1 | H28 | 0.963059 |
| N2 | C10 | 1.440150 |
| N2 | C14 | 1.336111 |
| N2 | N3 | 1.332888 |
| N3 | C15 | 1.309013 |
| N4 | C15 | 1.348182 |
| N4 | C14 | 1.311650 |
| C5 | C6 | 1.567033 |
| C5 | C7 | 1.538108 |
| C5 | C11 | 1.531267 |
| C5 | C12 | 1.523438 |
| C6 | C10 | 1.539196 |
| C6 | C8 | 1.513740 |
| C7 | C9 | 1.540510 |
| C7 | H17 | 1.091970 |
| C7 | H16 | 1.090882 |
| C8 | C9 | 1.507787 |
| C8 | C13 | 1.336326 |
| C9 | H19 | 1.093426 |
| C9 | H18 | 1.090352 |
| C10 | H21 | 1.089695 |
| C10 | H20 | 1.088387 |
| C11 | H22 | 1.092349 |
| C11 | H24 | 1.092215 |
| C11 | H23 | 1.091333 |
| C12 | H27 | 1.091757 |
| C12 | H25 | 1.091472 |
| C12 | H26 | 1.090717 |
| C13 | C31 | 1.468853 |
| C13 | H42 | 1.087928 |
| C14 | H29 | 1.078624 |
| C15 | H30 | 1.078674 |
| C31 | C34 | 1.399280 |
| C31 | C33 | 1.395126 |
| C32 | Cl41 | 1.731859 |
| C32 | C35 | 1.386021 |
| C32 | C36 | 1.384728 |
| C33 | C36 | 1.385514 |
| C33 | H37 | 1.076624 |
| C34 | C35 | 1.383774 |
| C34 | H38 | 1.083290 |
| C35 | H39 | 1.081478 |
| C36 | H40 | 1.081598 |
Solvation input
| CPCM Dielectric | -0.02567630Eh |
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 | -1359.61911893 | Eh |
| Nuclear Repulsion | 1989.19949409 | Eh |
| Electronic Energy | -3348.81861302 | Eh |
| One Electron Energy | -5809.70031274 | Eh |
| Two Electron Energy | 2460.88169972 | Eh |
| Potential Energy | -2714.60699896 | Eh |
| Kinetic Energy | 1354.98788002 | Eh |
| Virial Ratio | 2.00341792 | |
| Dispersion correction | -0.025076824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.82058 | -36.21391 | 2.60668 |
| y | 3.61431 | -2.41229 | 1.20202 |
| z | 1.60316 | -1.29204 | 0.31112 |
| μ [Debye] | 7.33889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.61911893 | Eh |
| Final Single Point Energy | -1359.64419576 | |
| CPCM Dielectric | -0.0256763 | Eh |
| Nuclear Repulsion | 1989.19949409 | Eh |
| Dispersion correction | -0.025076824 | Eh |
Report data
This HTML file
