GENERAL INFO
| Title: | propiconazole_RR_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207320 |
| 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 | 1.731967 |
| Cl2 | C21 | 1.727799 |
| O3 | C9 | 1.426719 |
| O3 | C8 | 1.398221 |
| O4 | C10 | 1.414796 |
| O4 | C8 | 1.394158 |
| N5 | C12 | 1.437623 |
| N5 | C20 | 1.335798 |
| N5 | N6 | 1.334686 |
| N6 | C22 | 1.307474 |
| N7 | C22 | 1.348526 |
| N7 | C20 | 1.310542 |
| C8 | C12 | 1.534170 |
| C8 | C13 | 1.527533 |
| C9 | C10 | 1.519545 |
| C9 | C11 | 1.514262 |
| C9 | H23 | 1.098103 |
| C10 | H24 | 1.097754 |
| C10 | H25 | 1.089171 |
| C11 | C14 | 1.525795 |
| C11 | H27 | 1.095192 |
| C11 | H26 | 1.094901 |
| C12 | H28 | 1.089069 |
| C12 | H29 | 1.088424 |
| C13 | C15 | 1.394382 |
| C13 | C16 | 1.391373 |
| C14 | C17 | 1.522095 |
| C14 | H31 | 1.094603 |
| C14 | H30 | 1.093235 |
| C15 | C18 | 1.386889 |
| C16 | C19 | 1.384735 |
| C16 | H32 | 1.081023 |
| C17 | H33 | 1.091363 |
| C17 | H34 | 1.091193 |
| C17 | H35 | 1.088759 |
| C18 | C21 | 1.383743 |
| C18 | H36 | 1.081173 |
| C19 | C21 | 1.383079 |
| C19 | H37 | 1.081023 |
| C20 | H38 | 1.078369 |
| C22 | H39 | 1.079041 |
Solvation input
| CPCM Dielectric | -0.02277068Eh |
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 | -1817.04333764 | Eh |
| Nuclear Repulsion | 2192.35964358 | Eh |
| Electronic Energy | -4009.40298122 | Eh |
| One Electron Energy | -6849.96198897 | Eh |
| Two Electron Energy | 2840.55900775 | Eh |
| Potential Energy | -3628.95883771 | Eh |
| Kinetic Energy | 1811.91550006 | Eh |
| Virial Ratio | 2.00283006 | |
| Dispersion correction | -0.022975338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.09946 | 19.39275 | -0.70671 |
| y | 23.82833 | -24.78636 | -0.95803 |
| z | -2.96489 | 2.04773 | -0.91716 |
| μ [Debye] | 3.81984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04333764 | Eh |
| Final Single Point Energy | -1817.06631298 | |
| CPCM Dielectric | -0.02277068 | Eh |
| Nuclear Repulsion | 2192.35964358 | Eh |
| Dispersion correction | -0.022975338 | Eh |
Report data
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