GENERAL INFO
| Title: | propiconazole_RS_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206827 |
| 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 | 1.733115 |
| Cl2 | C21 | 1.727932 |
| O3 | C9 | 1.425237 |
| O3 | C8 | 1.393057 |
| O4 | C10 | 1.417971 |
| O4 | C8 | 1.400798 |
| N5 | C12 | 1.437932 |
| N5 | C20 | 1.335708 |
| N5 | N6 | 1.335407 |
| N6 | C22 | 1.308634 |
| N7 | C22 | 1.348268 |
| N7 | C20 | 1.310783 |
| C8 | C12 | 1.538860 |
| C8 | C13 | 1.525206 |
| C9 | C10 | 1.518151 |
| C9 | C11 | 1.514930 |
| C9 | H23 | 1.097262 |
| C10 | H24 | 1.096989 |
| C10 | H25 | 1.090195 |
| C11 | C14 | 1.526669 |
| C11 | H26 | 1.093908 |
| C11 | H27 | 1.093503 |
| C12 | H28 | 1.089154 |
| C12 | H29 | 1.088118 |
| C13 | C15 | 1.394593 |
| C13 | C16 | 1.391029 |
| C14 | C17 | 1.522259 |
| C14 | H31 | 1.094556 |
| C14 | H30 | 1.092493 |
| C15 | C18 | 1.386536 |
| C16 | C19 | 1.385108 |
| C16 | H32 | 1.080838 |
| C17 | H33 | 1.091986 |
| C17 | H34 | 1.091394 |
| C17 | H35 | 1.090866 |
| C18 | C21 | 1.383778 |
| C18 | H36 | 1.081246 |
| C19 | C21 | 1.382987 |
| C19 | H37 | 1.081004 |
| C20 | H38 | 1.078737 |
| C22 | H39 | 1.079077 |
Solvation input
| CPCM Dielectric | -0.02270915Eh |
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 | -1817.04369677 | Eh |
| Nuclear Repulsion | 2159.97622620 | Eh |
| Electronic Energy | -3977.01992297 | Eh |
| One Electron Energy | -6785.29608066 | Eh |
| Two Electron Energy | 2808.27615769 | Eh |
| Potential Energy | -3628.94471538 | Eh |
| Kinetic Energy | 1811.90101861 | Eh |
| Virial Ratio | 2.00283828 | |
| Dispersion correction | -0.022103325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.38897 | 37.82505 | 0.43608 |
| y | -20.11456 | 18.92681 | -1.18775 |
| z | 3.44477 | -3.18896 | 0.25581 |
| μ [Debye] | 3.28115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04369677 | Eh |
| Final Single Point Energy | -1817.0658001 | |
| CPCM Dielectric | -0.02270915 | Eh |
| Nuclear Repulsion | 2159.9762262 | Eh |
| Dispersion correction | -0.022103325 | Eh |
Report data
This HTML file
