GENERAL INFO
| Title: | propiconazole_RR_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207238 |
| 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 | 1.733222 |
| Cl2 | C21 | 1.727711 |
| O3 | C9 | 1.430000 |
| O3 | C8 | 1.395693 |
| O4 | C10 | 1.413221 |
| O4 | C8 | 1.392687 |
| N5 | C12 | 1.439059 |
| N5 | C20 | 1.336015 |
| N5 | N6 | 1.335165 |
| N6 | C22 | 1.307279 |
| N7 | C22 | 1.348076 |
| N7 | C20 | 1.311143 |
| C8 | C13 | 1.531312 |
| C8 | C12 | 1.530960 |
| C9 | C10 | 1.527968 |
| C9 | C11 | 1.514773 |
| C9 | H23 | 1.095558 |
| C10 | H24 | 1.097392 |
| C10 | H25 | 1.089016 |
| C11 | C14 | 1.522760 |
| C11 | H27 | 1.095607 |
| C11 | H26 | 1.095270 |
| C12 | H28 | 1.089074 |
| C12 | H29 | 1.088236 |
| C13 | C15 | 1.393838 |
| C13 | C16 | 1.392058 |
| C14 | C17 | 1.521284 |
| C14 | H30 | 1.094105 |
| C14 | H31 | 1.093332 |
| C15 | C18 | 1.387551 |
| C16 | C19 | 1.383959 |
| C16 | H32 | 1.080579 |
| C17 | H34 | 1.092061 |
| C17 | H35 | 1.092046 |
| C17 | H33 | 1.090749 |
| C18 | C21 | 1.383548 |
| C18 | H36 | 1.081072 |
| C19 | C21 | 1.383162 |
| C19 | H37 | 1.080985 |
| C20 | H38 | 1.078288 |
| C22 | H39 | 1.079091 |
Solvation input
| CPCM Dielectric | -0.02389545Eh |
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 | -1817.04547251 | Eh |
| Nuclear Repulsion | 2161.57969990 | Eh |
| Electronic Energy | -3978.62517241 | Eh |
| One Electron Energy | -6788.29971097 | Eh |
| Two Electron Energy | 2809.67453857 | Eh |
| Potential Energy | -3628.95639690 | Eh |
| Kinetic Energy | 1811.91092439 | Eh |
| Virial Ratio | 2.00283378 | |
| Dispersion correction | -0.021781739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.88126 | 29.79400 | -1.08726 |
| y | 18.15939 | -19.26382 | -1.10443 |
| z | 8.57379 | -9.28891 | -0.71511 |
| μ [Debye] | 4.33843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04547251 | Eh |
| Final Single Point Energy | -1817.06725425 | |
| CPCM Dielectric | -0.02389545 | Eh |
| Nuclear Repulsion | 2161.5796999 | Eh |
| Dispersion correction | -0.021781739 | Eh |
Report data
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