GENERAL INFO
| Title: | propiconazole_RS_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206821 |
| 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 | 1.729595 |
| Cl2 | C21 | 1.728207 |
| O3 | C9 | 1.428995 |
| O3 | C8 | 1.396467 |
| O4 | C10 | 1.415575 |
| O4 | C8 | 1.388080 |
| N5 | C12 | 1.437691 |
| N5 | C20 | 1.335832 |
| N5 | N6 | 1.335070 |
| N6 | C22 | 1.307688 |
| N7 | C22 | 1.348026 |
| N7 | C20 | 1.309621 |
| C8 | C13 | 1.531960 |
| C8 | C12 | 1.530804 |
| C9 | C10 | 1.539003 |
| C9 | C11 | 1.515798 |
| C9 | H23 | 1.094931 |
| C10 | H25 | 1.094604 |
| C10 | H24 | 1.090625 |
| C11 | C14 | 1.525855 |
| C11 | H26 | 1.094849 |
| C11 | H27 | 1.094652 |
| C12 | H28 | 1.090389 |
| C12 | H29 | 1.088987 |
| C13 | C16 | 1.393704 |
| C13 | C15 | 1.393344 |
| C14 | C17 | 1.522229 |
| C14 | H30 | 1.092943 |
| C14 | H31 | 1.092889 |
| C15 | C18 | 1.388928 |
| C16 | C19 | 1.382856 |
| C16 | H32 | 1.081359 |
| C17 | H33 | 1.092135 |
| C17 | H35 | 1.091243 |
| C17 | H34 | 1.090868 |
| C18 | C21 | 1.381778 |
| C18 | H36 | 1.081050 |
| C19 | C21 | 1.383677 |
| C19 | H37 | 1.080924 |
| C20 | H38 | 1.078513 |
| C22 | H39 | 1.078955 |
Solvation input
| CPCM Dielectric | -0.02450136Eh |
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 | -1817.04159571 | Eh |
| Nuclear Repulsion | 2204.91644779 | Eh |
| Electronic Energy | -4021.95804350 | Eh |
| One Electron Energy | -6875.75419684 | Eh |
| Two Electron Energy | 2853.79615334 | Eh |
| Potential Energy | -3628.95992914 | Eh |
| Kinetic Energy | 1811.91833343 | Eh |
| Virial Ratio | 2.00282753 | |
| Dispersion correction | -0.022681381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.77940 | 28.63024 | -1.14916 |
| y | -28.65804 | 26.33858 | -2.31946 |
| z | 10.03695 | -8.96546 | 1.07149 |
| μ [Debye] | 7.12091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04159571 | Eh |
| Final Single Point Energy | -1817.06427709 | |
| CPCM Dielectric | -0.02450136 | Eh |
| Nuclear Repulsion | 2204.91644779 | Eh |
| Dispersion correction | -0.022681381 | Eh |
Report data
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