GENERAL INFO
| Title: | propiconazole_RS_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206814 |
| 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 | 1.733951 |
| Cl2 | C21 | 1.728350 |
| O3 | C9 | 1.421431 |
| O3 | C8 | 1.386352 |
| O4 | C10 | 1.416392 |
| O4 | C8 | 1.401680 |
| N5 | C12 | 1.437587 |
| N5 | N6 | 1.335379 |
| N5 | C20 | 1.335140 |
| N6 | C22 | 1.308012 |
| N7 | C22 | 1.348171 |
| N7 | C20 | 1.310656 |
| C8 | C12 | 1.536345 |
| C8 | C13 | 1.527582 |
| C9 | C10 | 1.522584 |
| C9 | C11 | 1.512231 |
| C9 | H23 | 1.098779 |
| C10 | H24 | 1.095383 |
| C10 | H25 | 1.090890 |
| C11 | C14 | 1.523480 |
| C11 | H26 | 1.095277 |
| C11 | H27 | 1.094764 |
| C12 | H29 | 1.089180 |
| C12 | H28 | 1.088974 |
| C13 | C15 | 1.394451 |
| C13 | C16 | 1.391497 |
| C14 | C17 | 1.520881 |
| C14 | H30 | 1.094134 |
| C14 | H31 | 1.092862 |
| C15 | C18 | 1.386994 |
| C16 | C19 | 1.384899 |
| C16 | H32 | 1.080347 |
| C17 | H35 | 1.091959 |
| C17 | H34 | 1.091931 |
| C17 | H33 | 1.090822 |
| C18 | C21 | 1.383604 |
| C18 | H36 | 1.081039 |
| C19 | C21 | 1.382629 |
| C19 | H37 | 1.081072 |
| C20 | H38 | 1.078567 |
| C22 | H39 | 1.079254 |
Solvation input
| CPCM Dielectric | -0.02263076Eh |
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 | -1817.04521998 | Eh |
| Nuclear Repulsion | 2173.03621261 | Eh |
| Electronic Energy | -3990.08143259 | Eh |
| One Electron Energy | -6811.40232466 | Eh |
| Two Electron Energy | 2821.32089208 | Eh |
| Potential Energy | -3628.95996657 | Eh |
| Kinetic Energy | 1811.91474658 | Eh |
| Virial Ratio | 2.00283152 | |
| Dispersion correction | -0.022188392 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.84738 | 35.61779 | 0.77041 |
| y | -9.49947 | 8.56577 | -0.93370 |
| z | 9.63915 | -9.01492 | 0.62423 |
| μ [Debye] | 3.46188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04521998 | Eh |
| Final Single Point Energy | -1817.06740838 | |
| CPCM Dielectric | -0.02263076 | Eh |
| Nuclear Repulsion | 2173.03621261 | Eh |
| Dispersion correction | -0.022188392 | Eh |
Report data
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