GENERAL INFO
| Title: | propiconazole_RS_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206753 |
| 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 | 1.732769 |
| Cl2 | C21 | 1.728463 |
| O3 | C9 | 1.429996 |
| O3 | C8 | 1.400500 |
| O4 | C10 | 1.416754 |
| O4 | C8 | 1.391185 |
| N5 | C12 | 1.439668 |
| N5 | C20 | 1.336182 |
| N5 | N6 | 1.335013 |
| N6 | C22 | 1.307291 |
| N7 | C22 | 1.348454 |
| N7 | C20 | 1.310364 |
| C8 | C12 | 1.533864 |
| C8 | C13 | 1.528598 |
| C9 | C10 | 1.526164 |
| C9 | C11 | 1.519728 |
| C9 | H23 | 1.093314 |
| C10 | H25 | 1.095580 |
| C10 | H24 | 1.089738 |
| C11 | C14 | 1.524868 |
| C11 | H26 | 1.094947 |
| C11 | H27 | 1.094908 |
| C12 | H29 | 1.090215 |
| C12 | H28 | 1.087236 |
| C13 | C15 | 1.393592 |
| C13 | C16 | 1.390848 |
| C14 | C17 | 1.521537 |
| C14 | H31 | 1.092701 |
| C14 | H30 | 1.092642 |
| C15 | C18 | 1.386065 |
| C16 | C19 | 1.384799 |
| C16 | H32 | 1.080472 |
| C17 | H35 | 1.091957 |
| C17 | H34 | 1.091107 |
| C17 | H33 | 1.090981 |
| C18 | C21 | 1.383802 |
| C18 | H36 | 1.081170 |
| C19 | C21 | 1.382606 |
| C19 | H37 | 1.081103 |
| C20 | H38 | 1.078285 |
| C22 | H39 | 1.078941 |
Solvation input
| CPCM Dielectric | -0.02324268Eh |
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 | -1817.04311109 | Eh |
| Nuclear Repulsion | 2201.92947647 | Eh |
| Electronic Energy | -4018.97258755 | Eh |
| One Electron Energy | -6869.50204258 | Eh |
| Two Electron Energy | 2850.52945503 | Eh |
| Potential Energy | -3628.95783582 | Eh |
| Kinetic Energy | 1811.91472473 | Eh |
| Virial Ratio | 2.00283037 | |
| Dispersion correction | -0.023050651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.00591 | 36.00836 | -0.99756 |
| y | -21.73902 | 20.15925 | -1.57977 |
| z | 9.98440 | -8.20024 | 1.78416 |
| μ [Debye] | 6.56651 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04311109 | Eh |
| Final Single Point Energy | -1817.06616174 | |
| CPCM Dielectric | -0.02324268 | Eh |
| Nuclear Repulsion | 2201.92947647 | Eh |
| Dispersion correction | -0.023050651 | Eh |
Report data
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