GENERAL INFO
| Title: | propiconazole_RS_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206807 |
| 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 | 1.732431 |
| Cl2 | C21 | 1.727644 |
| O3 | C9 | 1.427738 |
| O3 | C8 | 1.395392 |
| O4 | C10 | 1.416260 |
| O4 | C8 | 1.391451 |
| N5 | C12 | 1.436183 |
| N5 | C20 | 1.335237 |
| N5 | N6 | 1.334580 |
| N6 | C22 | 1.308720 |
| N7 | C22 | 1.348577 |
| N7 | C20 | 1.310312 |
| C8 | C12 | 1.533423 |
| C8 | C13 | 1.529759 |
| C9 | C10 | 1.526975 |
| C9 | C11 | 1.518650 |
| C9 | H23 | 1.093493 |
| C10 | H25 | 1.095497 |
| C10 | H24 | 1.089942 |
| C11 | C14 | 1.525225 |
| C11 | H27 | 1.095325 |
| C11 | H26 | 1.094368 |
| C12 | H29 | 1.089400 |
| C12 | H28 | 1.088387 |
| C13 | C15 | 1.394322 |
| C13 | C16 | 1.391530 |
| C14 | C17 | 1.522117 |
| C14 | H31 | 1.092696 |
| C14 | H30 | 1.092011 |
| C15 | C18 | 1.386921 |
| C16 | C19 | 1.384675 |
| C16 | H32 | 1.081249 |
| C17 | H34 | 1.092120 |
| C17 | H33 | 1.091251 |
| C17 | H35 | 1.091068 |
| C18 | C21 | 1.383720 |
| C18 | H36 | 1.081224 |
| C19 | C21 | 1.383259 |
| C19 | H37 | 1.081163 |
| C20 | H38 | 1.078584 |
| C22 | H39 | 1.079108 |
Solvation input
| CPCM Dielectric | -0.02322931Eh |
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 | -1817.04294423 | Eh |
| Nuclear Repulsion | 2189.53111597 | Eh |
| Electronic Energy | -4006.57406020 | Eh |
| One Electron Energy | -6844.44387788 | Eh |
| Two Electron Energy | 2837.86981768 | Eh |
| Potential Energy | -3628.95301966 | Eh |
| Kinetic Energy | 1811.91007543 | Eh |
| Virial Ratio | 2.00283285 | |
| Dispersion correction | -0.023212499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.79976 | 34.77893 | 0.97918 |
| y | -9.53813 | 8.70401 | -0.83412 |
| z | 10.38371 | -9.62458 | 0.75914 |
| μ [Debye] | 3.79642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04294423 | Eh |
| Final Single Point Energy | -1817.06615673 | |
| CPCM Dielectric | -0.02322931 | Eh |
| Nuclear Repulsion | 2189.53111597 | Eh |
| Dispersion correction | -0.023212499 | Eh |
Report data
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