GENERAL INFO
| Title: | propiconazole_RS_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434599 |
| 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 | 1.732039 |
| Cl2 | C21 | 1.728300 |
| O3 | C9 | 1.423816 |
| O3 | C8 | 1.387526 |
| O4 | C10 | 1.419945 |
| O4 | C8 | 1.397293 |
| N5 | N6 | 1.334763 |
| N5 | C20 | 1.336007 |
| N5 | C12 | 1.439145 |
| N6 | C22 | 1.307488 |
| N7 | C22 | 1.348113 |
| N7 | C20 | 1.310688 |
| C8 | C13 | 1.529177 |
| C8 | C12 | 1.530787 |
| C9 | C10 | 1.540080 |
| C9 | C11 | 1.514471 |
| C9 | H23 | 1.095744 |
| C10 | H24 | 1.091357 |
| C10 | H25 | 1.093563 |
| C11 | H27 | 1.094603 |
| C11 | H26 | 1.094718 |
| C11 | C14 | 1.526175 |
| C12 | H29 | 1.087684 |
| C12 | H28 | 1.090296 |
| C13 | C15 | 1.393300 |
| C13 | C16 | 1.391233 |
| C14 | H31 | 1.093190 |
| C14 | H30 | 1.092898 |
| C14 | C17 | 1.522450 |
| C15 | C18 | 1.386806 |
| C16 | C19 | 1.384286 |
| C16 | H32 | 1.081017 |
| C17 | H34 | 1.090860 |
| C17 | H33 | 1.092486 |
| C17 | H35 | 1.091591 |
| C18 | C21 | 1.383741 |
| C18 | H36 | 1.081287 |
| C19 | C21 | 1.382936 |
| C19 | H37 | 1.081014 |
| C20 | H38 | 1.078397 |
| C22 | H39 | 1.078982 |
Solvation input
| CPCM Dielectric | -0.02300847Eh |
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 | -1817.04370763 | Eh |
| Nuclear Repulsion | 2201.12170248 | Eh |
| Electronic Energy | -4018.16541011 | Eh |
| One Electron Energy | -6867.96200529 | Eh |
| Two Electron Energy | 2849.79659518 | Eh |
| Potential Energy | -3628.95645111 | Eh |
| Kinetic Energy | 1811.91274348 | Eh |
| Virial Ratio | 2.00283179 | |
| Dispersion correction | -0.022708038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.37439 | 26.28945 | -1.08494 |
| y | -16.17253 | 14.80855 | -1.36398 |
| z | 17.71716 | -15.98474 | 1.73242 |
| μ [Debye] | 6.24622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04370763 | Eh |
| Final Single Point Energy | -1817.06641566 | |
| CPCM Dielectric | -0.02300847 | Eh |
| Nuclear Repulsion | 2201.12170248 | Eh |
| Dispersion correction | -0.022708038 | Eh |
Report data
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