GENERAL INFO
| Title: | propiconazole_RR_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207324 |
| 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 | 1.732288 |
| Cl2 | C21 | 1.727728 |
| O3 | C9 | 1.429850 |
| O3 | C8 | 1.398157 |
| O4 | C10 | 1.412916 |
| O4 | C8 | 1.388661 |
| N5 | C12 | 1.437352 |
| N5 | C20 | 1.335677 |
| N5 | N6 | 1.334571 |
| N6 | C22 | 1.307199 |
| N7 | C22 | 1.348531 |
| N7 | C20 | 1.310618 |
| C8 | C12 | 1.531012 |
| C8 | C13 | 1.530917 |
| C9 | C10 | 1.530513 |
| C9 | C11 | 1.515401 |
| C9 | H23 | 1.094937 |
| C10 | H24 | 1.097209 |
| C10 | H25 | 1.089276 |
| C11 | C14 | 1.522882 |
| C11 | H27 | 1.095702 |
| C11 | H26 | 1.095110 |
| C12 | H29 | 1.089897 |
| C12 | H28 | 1.087974 |
| C13 | C15 | 1.394208 |
| C13 | C16 | 1.391800 |
| C14 | C17 | 1.521123 |
| C14 | H30 | 1.094258 |
| C14 | H31 | 1.093389 |
| C15 | C18 | 1.387281 |
| C16 | C19 | 1.384363 |
| C16 | H32 | 1.080774 |
| C17 | H33 | 1.092043 |
| C17 | H35 | 1.091921 |
| C17 | H34 | 1.090882 |
| C18 | C21 | 1.383556 |
| C18 | H36 | 1.081211 |
| C19 | C21 | 1.383147 |
| C19 | H37 | 1.081075 |
| C20 | H38 | 1.078446 |
| C22 | H39 | 1.079227 |
Solvation input
| CPCM Dielectric | -0.02587765Eh |
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 | -1817.04532999 | Eh |
| Nuclear Repulsion | 2164.76431641 | Eh |
| Electronic Energy | -3981.80964639 | Eh |
| One Electron Energy | -6794.78198212 | Eh |
| Two Electron Energy | 2812.97233572 | Eh |
| Potential Energy | -3628.96037977 | Eh |
| Kinetic Energy | 1811.91504979 | Eh |
| Virial Ratio | 2.00283141 | |
| Dispersion correction | -0.021852953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.16261 | 30.36623 | -1.79638 |
| y | 18.18917 | -19.40260 | -1.21344 |
| z | 4.90115 | -4.63622 | 0.26493 |
| μ [Debye] | 5.55114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04532999 | Eh |
| Final Single Point Energy | -1817.06718294 | |
| CPCM Dielectric | -0.02587765 | Eh |
| Nuclear Repulsion | 2164.76431641 | Eh |
| Dispersion correction | -0.021852953 | Eh |
Report data
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