GENERAL INFO
| Title: | propiconazole_RS_CONF192_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434625 |
| 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 | 1.732554 |
| Cl2 | C21 | 1.727558 |
| O3 | C8 | 1.390890 |
| O3 | C9 | 1.423930 |
| O4 | C8 | 1.402212 |
| O4 | C10 | 1.417542 |
| N5 | N6 | 1.335101 |
| N5 | C20 | 1.336320 |
| N5 | C12 | 1.437161 |
| N6 | C22 | 1.308556 |
| N7 | C20 | 1.310357 |
| N7 | C22 | 1.348344 |
| C8 | C13 | 1.525504 |
| C8 | C12 | 1.538977 |
| C9 | C11 | 1.513014 |
| C9 | C10 | 1.518227 |
| C9 | H23 | 1.097713 |
| C10 | H25 | 1.090257 |
| C10 | H24 | 1.096524 |
| C11 | H26 | 1.093751 |
| C11 | H27 | 1.094738 |
| C11 | C14 | 1.526449 |
| C12 | H28 | 1.088988 |
| C12 | H29 | 1.088126 |
| C13 | C15 | 1.394278 |
| C13 | C16 | 1.391103 |
| C14 | H30 | 1.093188 |
| C14 | H31 | 1.092631 |
| C14 | C17 | 1.522723 |
| C15 | C18 | 1.386642 |
| C16 | C19 | 1.384953 |
| C16 | H32 | 1.081049 |
| C17 | H33 | 1.092376 |
| C17 | H34 | 1.090902 |
| C17 | H35 | 1.091759 |
| C18 | H36 | 1.081269 |
| C18 | C21 | 1.384038 |
| C19 | H37 | 1.081085 |
| C19 | C21 | 1.383024 |
| C20 | H38 | 1.078845 |
| C22 | H39 | 1.079106 |
Solvation input
| CPCM Dielectric | -0.02253225Eh |
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 | -1817.04427425 | Eh |
| Nuclear Repulsion | 2166.86836791 | Eh |
| Electronic Energy | -3983.91264216 | Eh |
| One Electron Energy | -6799.09415722 | Eh |
| Two Electron Energy | 2815.18151506 | Eh |
| Potential Energy | -3628.94803986 | Eh |
| Kinetic Energy | 1811.90376561 | Eh |
| Virial Ratio | 2.00283708 | |
| Dispersion correction | -0.022174012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.35337 | 34.82995 | 0.47659 |
| y | -21.20136 | 20.01597 | -1.18538 |
| z | 2.70878 | -2.34896 | 0.35982 |
| μ [Debye] | 3.37374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04427425 | Eh |
| Final Single Point Energy | -1817.06644826 | |
| CPCM Dielectric | -0.02253225 | Eh |
| Nuclear Repulsion | 2166.86836791 | Eh |
| Dispersion correction | -0.022174012 | Eh |
Report data
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