GENERAL INFO
| Title: | propiconazole_RR_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207246 |
| 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 | 1.732515 |
| Cl2 | C21 | 1.727593 |
| O3 | C9 | 1.426039 |
| O3 | C8 | 1.394704 |
| O4 | C10 | 1.418202 |
| O4 | C8 | 1.399680 |
| N5 | C12 | 1.437586 |
| N5 | C20 | 1.335791 |
| N5 | N6 | 1.334587 |
| N6 | C22 | 1.307870 |
| N7 | C22 | 1.348284 |
| N7 | C20 | 1.310633 |
| C8 | C12 | 1.537067 |
| C8 | C13 | 1.526606 |
| C9 | C10 | 1.520623 |
| C9 | C11 | 1.520288 |
| C9 | H23 | 1.092720 |
| C10 | H25 | 1.094812 |
| C10 | H24 | 1.090874 |
| C11 | C14 | 1.523577 |
| C11 | H26 | 1.095537 |
| C11 | H27 | 1.094571 |
| C12 | H29 | 1.089180 |
| C12 | H28 | 1.088555 |
| C13 | C15 | 1.394246 |
| C13 | C16 | 1.390942 |
| C14 | C17 | 1.520476 |
| C14 | H30 | 1.093885 |
| C14 | H31 | 1.092443 |
| C15 | C18 | 1.387169 |
| C16 | C19 | 1.384264 |
| C16 | H32 | 1.080168 |
| C17 | H35 | 1.091981 |
| C17 | H34 | 1.091916 |
| C17 | H33 | 1.090929 |
| C18 | C21 | 1.383531 |
| C18 | H36 | 1.081197 |
| C19 | C21 | 1.383170 |
| C19 | H37 | 1.081079 |
| C20 | H38 | 1.078549 |
| C22 | H39 | 1.078985 |
Solvation input
| CPCM Dielectric | -0.02360627Eh |
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 | -1817.04323978 | Eh |
| Nuclear Repulsion | 2182.68090495 | Eh |
| Electronic Energy | -3999.72414473 | Eh |
| One Electron Energy | -6830.58774616 | Eh |
| Two Electron Energy | 2830.86360143 | Eh |
| Potential Energy | -3628.95764725 | Eh |
| Kinetic Energy | 1811.91440747 | Eh |
| Virial Ratio | 2.00283062 | |
| Dispersion correction | -0.022896255 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.12866 | 27.02411 | -1.10454 |
| y | 17.09030 | -17.90220 | -0.81190 |
| z | 5.24141 | -5.41821 | -0.17680 |
| μ [Debye] | 3.51325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04323978 | Eh |
| Final Single Point Energy | -1817.06613604 | |
| CPCM Dielectric | -0.02360627 | Eh |
| Nuclear Repulsion | 2182.68090495 | Eh |
| Dispersion correction | -0.022896255 | Eh |
Report data
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