GENERAL INFO
| Title: | propiconazole_RR_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207263 |
| 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 | 1.734350 |
| Cl2 | C21 | 1.727665 |
| O3 | C9 | 1.425334 |
| O3 | C8 | 1.394803 |
| O4 | C10 | 1.419111 |
| O4 | C8 | 1.400227 |
| N5 | C12 | 1.438017 |
| N5 | C20 | 1.336312 |
| N5 | N6 | 1.333638 |
| N6 | C22 | 1.308388 |
| N7 | C22 | 1.347674 |
| N7 | C20 | 1.309736 |
| C8 | C12 | 1.540179 |
| C8 | C13 | 1.529123 |
| C9 | C11 | 1.521293 |
| C9 | C10 | 1.520805 |
| C9 | H23 | 1.092380 |
| C10 | H25 | 1.094385 |
| C10 | H24 | 1.091090 |
| C11 | C14 | 1.522819 |
| C11 | H26 | 1.095209 |
| C11 | H27 | 1.094843 |
| C12 | H29 | 1.090179 |
| C12 | H28 | 1.087869 |
| C13 | C15 | 1.393370 |
| C13 | C16 | 1.392003 |
| C14 | C17 | 1.520798 |
| C14 | H30 | 1.094514 |
| C14 | H31 | 1.091925 |
| C15 | C18 | 1.386916 |
| C16 | C19 | 1.383938 |
| C16 | H32 | 1.080034 |
| C17 | H34 | 1.092173 |
| C17 | H33 | 1.091906 |
| C17 | H35 | 1.090989 |
| C18 | C21 | 1.383125 |
| C18 | H36 | 1.081260 |
| C19 | C21 | 1.383096 |
| C19 | H37 | 1.081116 |
| C20 | H38 | 1.079217 |
| C22 | H39 | 1.079001 |
Solvation input
| CPCM Dielectric | -0.02496589Eh |
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 | -1817.04210879 | Eh |
| Nuclear Repulsion | 2241.57701053 | Eh |
| Electronic Energy | -4058.61911932 | Eh |
| One Electron Energy | -6948.90061679 | Eh |
| Two Electron Energy | 2890.28149747 | Eh |
| Potential Energy | -3628.95881929 | Eh |
| Kinetic Energy | 1811.91671050 | Eh |
| Virial Ratio | 2.00282872 | |
| Dispersion correction | -0.024417720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.23076 | 23.08296 | -2.14780 |
| y | 9.74735 | -9.29189 | 0.45546 |
| z | -10.35288 | 10.07878 | -0.27409 |
| μ [Debye] | 5.62399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04210879 | Eh |
| Final Single Point Energy | -1817.06652651 | |
| CPCM Dielectric | -0.02496589 | Eh |
| Nuclear Repulsion | 2241.57701053 | Eh |
| Dispersion correction | -0.024417720 | Eh |
Report data
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