GENERAL INFO
| Title: | propiconazole_RS_CONF235_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206789 |
| 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 | 1.732260 |
| Cl2 | C21 | 1.727682 |
| O3 | C9 | 1.427077 |
| O3 | C8 | 1.393230 |
| O4 | C10 | 1.417035 |
| O4 | C8 | 1.390523 |
| N5 | C12 | 1.437359 |
| N5 | C20 | 1.335356 |
| N5 | N6 | 1.334423 |
| N6 | C22 | 1.307220 |
| N7 | C22 | 1.348217 |
| N7 | C20 | 1.310855 |
| C8 | C13 | 1.530615 |
| C8 | C12 | 1.530328 |
| C9 | C10 | 1.533277 |
| C9 | C11 | 1.519444 |
| C9 | H23 | 1.093968 |
| C10 | H25 | 1.094903 |
| C10 | H24 | 1.090410 |
| C11 | C14 | 1.526956 |
| C11 | H27 | 1.094616 |
| C11 | H26 | 1.094248 |
| C12 | H29 | 1.089021 |
| C12 | H28 | 1.088873 |
| C13 | C15 | 1.393820 |
| C13 | C16 | 1.392135 |
| C14 | C17 | 1.522601 |
| C14 | H31 | 1.094730 |
| C14 | H30 | 1.092385 |
| C15 | C18 | 1.387579 |
| C16 | C19 | 1.384022 |
| C16 | H32 | 1.081179 |
| C17 | H35 | 1.091929 |
| C17 | H33 | 1.091078 |
| C17 | H34 | 1.090906 |
| C18 | C21 | 1.383385 |
| C18 | H36 | 1.081189 |
| C19 | C21 | 1.383413 |
| C19 | H37 | 1.080948 |
| C20 | H38 | 1.078199 |
| C22 | H39 | 1.078982 |
Solvation input
| CPCM Dielectric | -0.02392419Eh |
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 | -1817.04346595 | Eh |
| Nuclear Repulsion | 2161.35626183 | Eh |
| Electronic Energy | -3978.39972778 | Eh |
| One Electron Energy | -6787.95074963 | Eh |
| Two Electron Energy | 2809.55102185 | Eh |
| Potential Energy | -3628.95577396 | Eh |
| Kinetic Energy | 1811.91230801 | Eh |
| Virial Ratio | 2.00283190 | |
| Dispersion correction | -0.021868740 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.05944 | 34.92499 | 0.86555 |
| y | -13.96615 | 12.76488 | -1.20127 |
| z | 12.30572 | -11.65533 | 0.65038 |
| μ [Debye] | 4.11051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04346595 | Eh |
| Final Single Point Energy | -1817.06533469 | |
| CPCM Dielectric | -0.02392419 | Eh |
| Nuclear Repulsion | 2161.35626183 | Eh |
| Dispersion correction | -0.021868740 | Eh |
Report data
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