GENERAL INFO
| Title: | propiconazole_RS_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434585 |
| 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 | 1.731636 |
| Cl2 | C21 | 1.728449 |
| O3 | C9 | 1.425256 |
| O3 | C8 | 1.390742 |
| O4 | C10 | 1.419629 |
| O4 | C8 | 1.400564 |
| N5 | C12 | 1.439930 |
| N5 | C20 | 1.336006 |
| N5 | N6 | 1.334688 |
| N6 | C22 | 1.307426 |
| N7 | C20 | 1.310935 |
| N7 | C22 | 1.348138 |
| C8 | C13 | 1.528541 |
| C8 | C12 | 1.533905 |
| C9 | C10 | 1.525183 |
| C9 | C11 | 1.511834 |
| C9 | H23 | 1.097623 |
| C10 | H25 | 1.091404 |
| C10 | H24 | 1.094718 |
| C11 | H26 | 1.094199 |
| C11 | C14 | 1.526272 |
| C11 | H27 | 1.094736 |
| C12 | H29 | 1.090434 |
| C12 | H28 | 1.087274 |
| C13 | C16 | 1.391329 |
| C13 | C15 | 1.392682 |
| C14 | H31 | 1.092823 |
| C14 | C17 | 1.521865 |
| C14 | H30 | 1.093265 |
| C15 | C18 | 1.386522 |
| C16 | H32 | 1.081139 |
| C16 | C19 | 1.384211 |
| C17 | H35 | 1.091337 |
| C17 | H34 | 1.090776 |
| C17 | H33 | 1.091924 |
| C18 | H36 | 1.081081 |
| C18 | C21 | 1.383456 |
| C19 | C21 | 1.382850 |
| C19 | H37 | 1.081035 |
| C20 | H38 | 1.078523 |
| C22 | H39 | 1.078968 |
Solvation input
| CPCM Dielectric | -0.02337693Eh |
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 | -1817.04349941 | Eh |
| Nuclear Repulsion | 2204.55840411 | Eh |
| Electronic Energy | -4021.60190352 | Eh |
| One Electron Energy | -6874.76865439 | Eh |
| Two Electron Energy | 2853.16675087 | Eh |
| Potential Energy | -3628.95871572 | Eh |
| Kinetic Energy | 1811.91521631 | Eh |
| Virial Ratio | 2.00283031 | |
| Dispersion correction | -0.022837481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.68134 | 31.42540 | -1.25594 |
| y | -22.96987 | 21.43892 | -1.53095 |
| z | 10.29791 | -8.53932 | 1.75859 |
| μ [Debye] | 6.73161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04349941 | Eh |
| Final Single Point Energy | -1817.06633689 | |
| CPCM Dielectric | -0.02337693 | Eh |
| Nuclear Repulsion | 2204.55840411 | Eh |
| Dispersion correction | -0.022837481 | Eh |
Report data
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