GENERAL INFO
| Title: | triticonazole_E_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/432698 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H20ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.399341 |
| O1 | H28 | 0.961513 |
| N2 | N3 | 1.335398 |
| N2 | C14 | 1.335676 |
| N2 | C10 | 1.443559 |
| N3 | C15 | 1.309242 |
| N4 | C15 | 1.346955 |
| N4 | C14 | 1.311398 |
| C5 | C11 | 1.531872 |
| C5 | C12 | 1.522462 |
| C5 | C6 | 1.561901 |
| C5 | C7 | 1.533220 |
| C6 | C8 | 1.518220 |
| C6 | C10 | 1.536792 |
| C7 | H17 | 1.092571 |
| C7 | C9 | 1.536023 |
| C7 | H16 | 1.091048 |
| C8 | C9 | 1.513423 |
| C8 | C13 | 1.331760 |
| C9 | H19 | 1.092174 |
| C9 | H18 | 1.091356 |
| C10 | H20 | 1.087682 |
| C10 | H21 | 1.090453 |
| C11 | H24 | 1.092302 |
| C11 | H23 | 1.091296 |
| C11 | H22 | 1.093083 |
| C12 | H26 | 1.091046 |
| C12 | H27 | 1.092186 |
| C12 | H25 | 1.091920 |
| C13 | H42 | 1.088897 |
| C13 | C31 | 1.476912 |
| C14 | H29 | 1.077778 |
| C15 | H30 | 1.079242 |
| C31 | C33 | 1.393473 |
| C31 | C34 | 1.393443 |
| C32 | C35 | 1.384528 |
| C32 | C36 | 1.385506 |
| C32 | Cl41 | 1.734671 |
| C33 | C36 | 1.386021 |
| C33 | H37 | 1.082980 |
| C34 | C35 | 1.385230 |
| C34 | H38 | 1.082199 |
| C35 | H39 | 1.081572 |
| C36 | H40 | 1.081683 |
Solvation input
| CPCM Dielectric | -0.02579709Eh |
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 | -1359.61677570 | Eh |
| Nuclear Repulsion | 2020.36757532 | Eh |
| Electronic Energy | -3379.98435102 | Eh |
| One Electron Energy | -5872.28675387 | Eh |
| Two Electron Energy | 2492.30240285 | Eh |
| Potential Energy | -2714.59831526 | Eh |
| Kinetic Energy | 1354.98153956 | Eh |
| Virial Ratio | 2.00342089 | |
| Dispersion correction | -0.026538960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.94135 | -37.19349 | 2.74786 |
| y | 4.63414 | -3.37280 | 1.26134 |
| z | 1.15983 | -0.94397 | 0.21587 |
| μ [Debye] | 7.70475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1359.6167757 | Eh |
| Final Single Point Energy | -1359.64331466 | |
| CPCM Dielectric | -0.02579709 | Eh |
| Nuclear Repulsion | 2020.36757532 | Eh |
| Dispersion correction | -0.026538960 | Eh |
Report data
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