GENERAL INFO
| Title: | propiconazole_RS_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206828 |
| 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 | 1.732662 |
| Cl2 | C21 | 1.728217 |
| O3 | C9 | 1.425025 |
| O3 | C8 | 1.392671 |
| O4 | C10 | 1.417357 |
| O4 | C8 | 1.401495 |
| N5 | C12 | 1.437031 |
| N5 | C20 | 1.336933 |
| N5 | N6 | 1.335287 |
| N6 | C22 | 1.308777 |
| N7 | C22 | 1.348824 |
| N7 | C20 | 1.310422 |
| C8 | C12 | 1.539714 |
| C8 | C13 | 1.525094 |
| C9 | C10 | 1.518597 |
| C9 | C11 | 1.515069 |
| C9 | H23 | 1.097218 |
| C10 | H24 | 1.097314 |
| C10 | H25 | 1.090342 |
| C11 | C14 | 1.527242 |
| C11 | H26 | 1.094033 |
| C11 | H27 | 1.093934 |
| C12 | H28 | 1.089215 |
| C12 | H29 | 1.088274 |
| C13 | C15 | 1.395187 |
| C13 | C16 | 1.391241 |
| C14 | C17 | 1.523721 |
| C14 | H31 | 1.094544 |
| C14 | H30 | 1.092703 |
| C15 | C18 | 1.386667 |
| C16 | C19 | 1.385301 |
| C16 | H32 | 1.081229 |
| C17 | H34 | 1.092319 |
| C17 | H35 | 1.091545 |
| C17 | H33 | 1.091401 |
| C18 | C21 | 1.383884 |
| C18 | H36 | 1.081497 |
| C19 | C21 | 1.383459 |
| C19 | H37 | 1.081221 |
| C20 | H38 | 1.078769 |
| C22 | H39 | 1.078980 |
Solvation input
| CPCM Dielectric | -0.02270825Eh |
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 | -1817.04366727 | Eh |
| Nuclear Repulsion | 2160.55126003 | Eh |
| Electronic Energy | -3977.59492729 | Eh |
| One Electron Energy | -6786.44901979 | Eh |
| Two Electron Energy | 2808.85409250 | Eh |
| Potential Energy | -3628.92814977 | Eh |
| Kinetic Energy | 1811.88448251 | Eh |
| Virial Ratio | 2.00284741 | |
| Dispersion correction | -0.022128206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.28251 | 37.71911 | 0.43660 |
| y | -19.78529 | 18.60362 | -1.18167 |
| z | 3.26217 | -2.99475 | 0.26742 |
| μ [Debye] | 3.27339 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04366727 | Eh |
| Final Single Point Energy | -1817.06579547 | |
| CPCM Dielectric | -0.02270825 | Eh |
| Nuclear Repulsion | 2160.55126003 | Eh |
| Dispersion correction | -0.022128206 | Eh |
Report data
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