GENERAL INFO
| Title: | propiconazole_RR_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207223 |
| 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 | 1.732908 |
| Cl2 | C21 | 1.727978 |
| O3 | C9 | 1.424598 |
| O3 | C8 | 1.394572 |
| O4 | C10 | 1.418870 |
| O4 | C8 | 1.399339 |
| N5 | C12 | 1.437386 |
| N5 | C20 | 1.335863 |
| N5 | N6 | 1.334931 |
| N6 | C22 | 1.307920 |
| N7 | C22 | 1.348750 |
| N7 | C20 | 1.310698 |
| C8 | C12 | 1.537479 |
| C8 | C13 | 1.525675 |
| C9 | C11 | 1.521750 |
| C9 | C10 | 1.520582 |
| C9 | H23 | 1.092685 |
| C10 | H25 | 1.094792 |
| C10 | H24 | 1.090846 |
| C11 | C14 | 1.524358 |
| C11 | H27 | 1.095251 |
| C11 | H26 | 1.093916 |
| C12 | H29 | 1.089373 |
| C12 | H28 | 1.088646 |
| C13 | C15 | 1.394049 |
| C13 | C16 | 1.391341 |
| C14 | C17 | 1.520746 |
| C14 | H31 | 1.094210 |
| C14 | H30 | 1.094078 |
| C15 | C18 | 1.387055 |
| C16 | C19 | 1.384429 |
| C16 | H32 | 1.080560 |
| C17 | H35 | 1.091828 |
| C17 | H34 | 1.091780 |
| C17 | H33 | 1.090810 |
| C18 | C21 | 1.383497 |
| C18 | H36 | 1.081101 |
| C19 | C21 | 1.383188 |
| C19 | H37 | 1.080989 |
| C20 | H38 | 1.078656 |
| C22 | H39 | 1.078929 |
Solvation input
| CPCM Dielectric | -0.02363245Eh |
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 | -1817.04380338 | Eh |
| Nuclear Repulsion | 2166.32996500 | Eh |
| Electronic Energy | -3983.37376838 | Eh |
| One Electron Energy | -6797.91870310 | Eh |
| Two Electron Energy | 2814.54493472 | Eh |
| Potential Energy | -3628.95331472 | Eh |
| Kinetic Energy | 1811.90951134 | Eh |
| Virial Ratio | 2.00283364 | |
| Dispersion correction | -0.022057200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.18223 | 29.13261 | -1.04962 |
| y | 18.95488 | -19.82615 | -0.87127 |
| z | 4.91307 | -4.86716 | 0.04590 |
| μ [Debye] | 3.46926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04380338 | Eh |
| Final Single Point Energy | -1817.06586058 | |
| CPCM Dielectric | -0.02363245 | Eh |
| Nuclear Repulsion | 2166.329965 | Eh |
| Dispersion correction | -0.022057200 | Eh |
Report data
This HTML file
