GENERAL INFO
| Title: | propiconazole_RR_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207217 |
| 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 | 1.732687 |
| Cl2 | C21 | 1.727574 |
| O3 | C9 | 1.427718 |
| O3 | C8 | 1.397072 |
| O4 | C10 | 1.413466 |
| O4 | C8 | 1.394711 |
| N5 | C12 | 1.438689 |
| N5 | C20 | 1.336053 |
| N5 | N6 | 1.334803 |
| N6 | C22 | 1.307318 |
| N7 | C22 | 1.348284 |
| N7 | C20 | 1.310887 |
| C8 | C12 | 1.533298 |
| C8 | C13 | 1.528643 |
| C9 | C10 | 1.519958 |
| C9 | C11 | 1.514414 |
| C9 | H23 | 1.097609 |
| C10 | H24 | 1.097829 |
| C10 | H25 | 1.089205 |
| C11 | C14 | 1.525454 |
| C11 | H27 | 1.095136 |
| C11 | H26 | 1.094971 |
| C12 | H28 | 1.088804 |
| C12 | H29 | 1.088596 |
| C13 | C15 | 1.394262 |
| C13 | C16 | 1.391891 |
| C14 | C17 | 1.522056 |
| C14 | H31 | 1.094461 |
| C14 | H30 | 1.093152 |
| C15 | C18 | 1.387291 |
| C16 | C19 | 1.384212 |
| C16 | H32 | 1.080405 |
| C17 | H34 | 1.092072 |
| C17 | H33 | 1.091243 |
| C17 | H35 | 1.089598 |
| C18 | C21 | 1.383387 |
| C18 | H36 | 1.081150 |
| C19 | C21 | 1.383209 |
| C19 | H37 | 1.081100 |
| C20 | H38 | 1.078260 |
| C22 | H39 | 1.079103 |
Solvation input
| CPCM Dielectric | -0.02217738Eh |
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 | -1817.04346768 | Eh |
| Nuclear Repulsion | 2175.56077004 | Eh |
| Electronic Energy | -3992.60423772 | Eh |
| One Electron Energy | -6816.36544212 | Eh |
| Two Electron Energy | 2823.76120440 | Eh |
| Potential Energy | -3628.96036673 | Eh |
| Kinetic Energy | 1811.91689905 | Eh |
| Virial Ratio | 2.00282936 | |
| Dispersion correction | -0.022539987 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.47607 | 28.54716 | -0.92890 |
| y | 21.74880 | -22.66025 | -0.91145 |
| z | 9.34971 | -10.13352 | -0.78381 |
| μ [Debye] | 3.86149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04346768 | Eh |
| Final Single Point Energy | -1817.06600767 | |
| CPCM Dielectric | -0.02217738 | Eh |
| Nuclear Repulsion | 2175.56077004 | Eh |
| Dispersion correction | -0.022539987 | Eh |
Report data
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