GENERAL INFO
| Title: | propiconazole_RS_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206804 |
| 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 | 1.731784 |
| Cl2 | C21 | 1.728565 |
| O3 | C9 | 1.427737 |
| O3 | C8 | 1.398239 |
| O4 | C10 | 1.418338 |
| O4 | C8 | 1.395841 |
| N5 | C12 | 1.440439 |
| N5 | C20 | 1.336437 |
| N5 | N6 | 1.335087 |
| N6 | C22 | 1.307397 |
| N7 | C22 | 1.348338 |
| N7 | C20 | 1.310959 |
| C8 | C12 | 1.536645 |
| C8 | C13 | 1.527195 |
| C9 | C10 | 1.521428 |
| C9 | C11 | 1.519051 |
| C9 | H23 | 1.093640 |
| C10 | H25 | 1.095521 |
| C10 | H24 | 1.089855 |
| C11 | C14 | 1.523227 |
| C11 | H26 | 1.096353 |
| C11 | H27 | 1.095096 |
| C12 | H28 | 1.090784 |
| C12 | H29 | 1.086890 |
| C13 | C15 | 1.393109 |
| C13 | C16 | 1.391042 |
| C14 | C17 | 1.520915 |
| C14 | H30 | 1.094655 |
| C14 | H31 | 1.092546 |
| C15 | C18 | 1.386283 |
| C16 | C19 | 1.384731 |
| C16 | H32 | 1.080899 |
| C17 | H35 | 1.092062 |
| C17 | H34 | 1.092016 |
| C17 | H33 | 1.091114 |
| C18 | C21 | 1.383644 |
| C18 | H36 | 1.081192 |
| C19 | C21 | 1.382556 |
| C19 | H37 | 1.081136 |
| C20 | H38 | 1.078654 |
| C22 | H39 | 1.079087 |
Solvation input
| CPCM Dielectric | -0.02359009Eh |
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 | -1817.04354817 | Eh |
| Nuclear Repulsion | 2191.71192973 | Eh |
| Electronic Energy | -4008.75547790 | Eh |
| One Electron Energy | -6849.23349843 | Eh |
| Two Electron Energy | 2840.47802053 | Eh |
| Potential Energy | -3628.95373139 | Eh |
| Kinetic Energy | 1811.91018322 | Eh |
| Virial Ratio | 2.00283312 | |
| Dispersion correction | -0.022501004 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.68644 | 35.47452 | -1.21192 |
| y | -16.07805 | 14.71177 | -1.36627 |
| z | 17.73456 | -15.75787 | 1.97668 |
| μ [Debye] | 6.84057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04354817 | Eh |
| Final Single Point Energy | -1817.06604918 | |
| CPCM Dielectric | -0.02359009 | Eh |
| Nuclear Repulsion | 2191.71192973 | Eh |
| Dispersion correction | -0.022501004 | Eh |
Report data
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