GENERAL INFO
| Title: | propiconazole_RS_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434586 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732217 |
| Cl2 | C21 | 1.727728 |
| O3 | C8 | 1.398452 |
| O3 | C9 | 1.431556 |
| O4 | C8 | 1.388509 |
| O4 | C10 | 1.414232 |
| N5 | C20 | 1.335790 |
| N5 | N6 | 1.334560 |
| N5 | C12 | 1.437057 |
| N6 | C22 | 1.308343 |
| N7 | C22 | 1.349097 |
| N7 | C20 | 1.310745 |
| C8 | C13 | 1.531091 |
| C8 | C12 | 1.531861 |
| C9 | H23 | 1.094309 |
| C9 | C11 | 1.517282 |
| C9 | C10 | 1.526702 |
| C10 | H25 | 1.096133 |
| C10 | H24 | 1.089724 |
| C11 | H27 | 1.094863 |
| C11 | C14 | 1.522932 |
| C11 | H26 | 1.095347 |
| C12 | H28 | 1.089934 |
| C12 | H29 | 1.088201 |
| C13 | C15 | 1.394218 |
| C13 | C16 | 1.391758 |
| C14 | H30 | 1.094612 |
| C14 | H31 | 1.092555 |
| C14 | C17 | 1.520607 |
| C15 | C18 | 1.387372 |
| C16 | C19 | 1.384240 |
| C16 | H32 | 1.080636 |
| C17 | H34 | 1.091556 |
| C17 | H35 | 1.091009 |
| C17 | H33 | 1.091991 |
| C18 | H36 | 1.081172 |
| C18 | C21 | 1.383443 |
| C19 | H37 | 1.080947 |
| C19 | C21 | 1.383344 |
| C20 | H38 | 1.078565 |
| C22 | H39 | 1.078962 |
Solvation input
| CPCM Dielectric | -0.02488783Eh |
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 | -1817.04478334 | Eh |
| Nuclear Repulsion | 2175.48937011 | Eh |
| Electronic Energy | -3992.53415345 | Eh |
| One Electron Energy | -6816.52640811 | Eh |
| Two Electron Energy | 2823.99225466 | Eh |
| Potential Energy | -3628.95399408 | Eh |
| Kinetic Energy | 1811.90921074 | Eh |
| Virial Ratio | 2.00283434 | |
| Dispersion correction | -0.023091101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.62805 | 40.48868 | 0.86063 |
| y | -18.26644 | 16.58621 | -1.68022 |
| z | 2.21874 | -2.17271 | 0.04602 |
| μ [Debye] | 4.79986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04478334 | Eh |
| Final Single Point Energy | -1817.06787444 | |
| CPCM Dielectric | -0.02488783 | Eh |
| Nuclear Repulsion | 2175.48937011 | Eh |
| Dispersion correction | -0.023091101 | Eh |
Report data
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