GENERAL INFO
| Title: | propiconazole_RS_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206826 |
| 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 | 1.729848 |
| Cl2 | C21 | 1.728386 |
| O3 | C9 | 1.430471 |
| O3 | C8 | 1.400137 |
| O4 | C10 | 1.415539 |
| O4 | C8 | 1.387310 |
| N5 | C12 | 1.437741 |
| N5 | C20 | 1.335726 |
| N5 | N6 | 1.334914 |
| N6 | C22 | 1.307821 |
| N7 | C22 | 1.347931 |
| N7 | C20 | 1.309724 |
| C8 | C13 | 1.532134 |
| C8 | C12 | 1.531718 |
| C9 | C10 | 1.531848 |
| C9 | C11 | 1.517700 |
| C9 | H23 | 1.093871 |
| C10 | H25 | 1.095441 |
| C10 | H24 | 1.089876 |
| C11 | C14 | 1.525678 |
| C11 | H26 | 1.095052 |
| C11 | H27 | 1.094818 |
| C12 | H28 | 1.090530 |
| C12 | H29 | 1.089085 |
| C13 | C16 | 1.393778 |
| C13 | C15 | 1.393648 |
| C14 | C17 | 1.522216 |
| C14 | H31 | 1.092897 |
| C14 | H30 | 1.092887 |
| C15 | C18 | 1.389027 |
| C16 | C19 | 1.382994 |
| C16 | H32 | 1.081263 |
| C17 | H34 | 1.092394 |
| C17 | H33 | 1.091509 |
| C17 | H35 | 1.091037 |
| C18 | C21 | 1.382029 |
| C18 | H36 | 1.081377 |
| C19 | C21 | 1.383772 |
| C19 | H37 | 1.081110 |
| C20 | H38 | 1.078614 |
| C22 | H39 | 1.079091 |
Solvation input
| CPCM Dielectric | -0.02450320Eh |
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 | -1817.04144882 | Eh |
| Nuclear Repulsion | 2202.25450082 | Eh |
| Electronic Energy | -4019.29594963 | Eh |
| One Electron Energy | -6870.45042462 | Eh |
| Two Electron Energy | 2851.15447499 | Eh |
| Potential Energy | -3628.95371334 | Eh |
| Kinetic Energy | 1811.91226452 | Eh |
| Virial Ratio | 2.00283081 | |
| Dispersion correction | -0.022643046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.96741 | 30.78382 | -1.18359 |
| y | -28.24169 | 25.93118 | -2.31052 |
| z | 10.04043 | -8.91781 | 1.12262 |
| μ [Debye] | 7.18914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04144882 | Eh |
| Final Single Point Energy | -1817.06409186 | |
| CPCM Dielectric | -0.0245032 | Eh |
| Nuclear Repulsion | 2202.25450082 | Eh |
| Dispersion correction | -0.022643046 | Eh |
Report data
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