GENERAL INFO
| Title: | propiconazole_RS_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434640 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730865 |
| Cl2 | C21 | 1.727584 |
| O3 | C8 | 1.393083 |
| O3 | C9 | 1.426413 |
| O4 | C8 | 1.394480 |
| O4 | C10 | 1.417335 |
| N5 | N6 | 1.334848 |
| N5 | C20 | 1.336101 |
| N5 | C12 | 1.437314 |
| N6 | C22 | 1.308159 |
| N7 | C20 | 1.311256 |
| N7 | C22 | 1.348937 |
| C8 | C13 | 1.529957 |
| C8 | C12 | 1.532389 |
| C9 | H23 | 1.094330 |
| C9 | C11 | 1.518070 |
| C9 | C10 | 1.526447 |
| C10 | H25 | 1.095339 |
| C10 | H24 | 1.089876 |
| C11 | H27 | 1.095328 |
| C11 | C14 | 1.522275 |
| C11 | H26 | 1.095654 |
| C12 | H28 | 1.087530 |
| C12 | H29 | 1.090216 |
| C13 | C16 | 1.391829 |
| C13 | C15 | 1.394162 |
| C14 | C17 | 1.521140 |
| C14 | H31 | 1.091599 |
| C14 | H30 | 1.094827 |
| C15 | C18 | 1.387186 |
| C16 | C19 | 1.384498 |
| C16 | H32 | 1.081230 |
| C17 | H35 | 1.092169 |
| C17 | H34 | 1.092148 |
| C17 | H33 | 1.091011 |
| C18 | H36 | 1.081241 |
| C18 | C21 | 1.383542 |
| C19 | H37 | 1.081141 |
| C19 | C21 | 1.383272 |
| C20 | H38 | 1.078195 |
| C22 | H39 | 1.079116 |
Solvation input
| CPCM Dielectric | -0.02360136Eh |
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 | -1817.04458716 | Eh |
| Nuclear Repulsion | 2183.50044278 | Eh |
| Electronic Energy | -4000.54502995 | Eh |
| One Electron Energy | -6832.56021845 | Eh |
| Two Electron Energy | 2832.01518851 | Eh |
| Potential Energy | -3628.94792736 | Eh |
| Kinetic Energy | 1811.90334020 | Eh |
| Virial Ratio | 2.00283748 | |
| Dispersion correction | -0.023213732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.22252 | 38.32402 | 1.10150 |
| y | -7.03653 | 6.79337 | -0.24316 |
| z | 11.92824 | -10.26784 | 1.66041 |
| μ [Debye] | 5.10224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04458716 | Eh |
| Final Single Point Energy | -1817.0678009 | |
| CPCM Dielectric | -0.02360136 | Eh |
| Nuclear Repulsion | 2183.50044278 | Eh |
| Dispersion correction | -0.023213732 | Eh |
Report data
This HTML file
