GENERAL INFO
| Title: | propiconazole_RS_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206830 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731353 |
| Cl2 | C21 | 1.728584 |
| O3 | C9 | 1.428180 |
| O3 | C8 | 1.396423 |
| O4 | C10 | 1.418088 |
| O4 | C8 | 1.394467 |
| N5 | C12 | 1.439530 |
| N5 | C20 | 1.336415 |
| N5 | N6 | 1.334869 |
| N6 | C22 | 1.307418 |
| N7 | C22 | 1.348385 |
| N7 | C20 | 1.310737 |
| C8 | C12 | 1.534682 |
| C8 | C13 | 1.528811 |
| C9 | C10 | 1.529376 |
| C9 | C11 | 1.519187 |
| C9 | H23 | 1.094549 |
| C10 | H25 | 1.094933 |
| C10 | H24 | 1.089739 |
| C11 | C14 | 1.523980 |
| C11 | H27 | 1.095872 |
| C11 | H26 | 1.094196 |
| C12 | H28 | 1.090425 |
| C12 | H29 | 1.087335 |
| C13 | C15 | 1.392607 |
| C13 | C16 | 1.391562 |
| C14 | C17 | 1.520917 |
| C14 | H31 | 1.094217 |
| C14 | H30 | 1.094216 |
| C15 | C18 | 1.386509 |
| C16 | C19 | 1.384305 |
| C16 | H32 | 1.081054 |
| C17 | H35 | 1.091778 |
| C17 | H34 | 1.091682 |
| C17 | H33 | 1.090894 |
| C18 | C21 | 1.383434 |
| C18 | H36 | 1.081082 |
| C19 | C21 | 1.382809 |
| C19 | H37 | 1.081087 |
| C20 | H38 | 1.078647 |
| C22 | H39 | 1.079046 |
Solvation input
| CPCM Dielectric | -0.02402148Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1817.04412335 | Eh |
| Nuclear Repulsion | 2174.96341502 | Eh |
| Electronic Energy | -3992.00753837 | Eh |
| One Electron Energy | -6815.63894240 | Eh |
| Two Electron Energy | 2823.63140403 | Eh |
| Potential Energy | -3628.95042128 | Eh |
| Kinetic Energy | 1811.90629793 | Eh |
| Virial Ratio | 2.00283559 | |
| Dispersion correction | -0.021989912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.92808 | 35.66113 | -1.26694 |
| y | -20.09529 | 18.40559 | -1.68970 |
| z | 18.90966 | -17.33044 | 1.57923 |
| μ [Debye] | 6.70292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04412335 | Eh |
| Final Single Point Energy | -1817.06611326 | |
| CPCM Dielectric | -0.02402148 | Eh |
| Nuclear Repulsion | 2174.96341502 | Eh |
| Dispersion correction | -0.021989912 | Eh |
Report data
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