GENERAL INFO
| Title: | propiconazole_RS_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434601 |
| 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 | 1.731721 |
| Cl2 | C21 | 1.728444 |
| O3 | C8 | 1.398643 |
| O3 | C9 | 1.429478 |
| O4 | C10 | 1.418222 |
| O4 | C8 | 1.394256 |
| N5 | N6 | 1.334786 |
| N5 | C12 | 1.440000 |
| N5 | C20 | 1.335946 |
| N6 | C22 | 1.307519 |
| N7 | C22 | 1.348106 |
| N7 | C20 | 1.310916 |
| C8 | C13 | 1.528316 |
| C8 | C12 | 1.534135 |
| C9 | C10 | 1.524753 |
| C9 | C11 | 1.521054 |
| C9 | H23 | 1.092949 |
| C10 | H24 | 1.089995 |
| C10 | H25 | 1.095421 |
| C11 | C14 | 1.526858 |
| C11 | H26 | 1.094137 |
| C11 | H27 | 1.094788 |
| C12 | H29 | 1.087084 |
| C12 | H28 | 1.090371 |
| C13 | C16 | 1.391317 |
| C13 | C15 | 1.392908 |
| C14 | C17 | 1.522210 |
| C14 | H31 | 1.094430 |
| C14 | H30 | 1.092301 |
| C15 | C18 | 1.386417 |
| C16 | H32 | 1.081025 |
| C16 | C19 | 1.384608 |
| C17 | H33 | 1.090951 |
| C17 | H34 | 1.090895 |
| C17 | H35 | 1.091715 |
| C18 | H36 | 1.081066 |
| C18 | C21 | 1.383545 |
| C19 | H37 | 1.081231 |
| C19 | C21 | 1.382871 |
| C20 | H38 | 1.078426 |
| C22 | H39 | 1.079043 |
Solvation input
| CPCM Dielectric | -0.02392649Eh |
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 | -1817.04260275 | Eh |
| Nuclear Repulsion | 2178.86675999 | Eh |
| Electronic Energy | -3995.90936274 | Eh |
| One Electron Energy | -6823.45561060 | Eh |
| Two Electron Energy | 2827.54624786 | Eh |
| Potential Energy | -3628.95097736 | Eh |
| Kinetic Energy | 1811.90837461 | Eh |
| Virial Ratio | 2.00283360 | |
| Dispersion correction | -0.022148383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.19704 | 33.74884 | -1.44820 |
| y | -18.98298 | 17.32559 | -1.65740 |
| z | 18.77363 | -17.24903 | 1.52461 |
| μ [Debye] | 6.80552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04260275 | Eh |
| Final Single Point Energy | -1817.06475113 | |
| CPCM Dielectric | -0.02392649 | Eh |
| Nuclear Repulsion | 2178.86675999 | Eh |
| Dispersion correction | -0.022148383 | Eh |
Report data
This HTML file
