GENERAL INFO
| Title: | propiconazole_RS_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434612 |
| 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 | 1.731845 |
| Cl2 | C21 | 1.728651 |
| O3 | C9 | 1.422012 |
| O3 | C8 | 1.386964 |
| O4 | C10 | 1.422143 |
| O4 | C8 | 1.402145 |
| N5 | N6 | 1.335043 |
| N5 | C20 | 1.336442 |
| N5 | C12 | 1.439157 |
| N6 | C22 | 1.307416 |
| N7 | C22 | 1.348386 |
| N7 | C20 | 1.310722 |
| C8 | C13 | 1.529156 |
| C8 | C12 | 1.533128 |
| C9 | C10 | 1.533586 |
| C9 | C11 | 1.511945 |
| C9 | H23 | 1.098022 |
| C10 | H24 | 1.093240 |
| C10 | H25 | 1.092181 |
| C11 | H27 | 1.094688 |
| C11 | H26 | 1.095141 |
| C11 | C14 | 1.523782 |
| C12 | H29 | 1.087561 |
| C12 | H28 | 1.090193 |
| C13 | C15 | 1.393169 |
| C13 | C16 | 1.391229 |
| C14 | H30 | 1.094102 |
| C14 | C17 | 1.521275 |
| C14 | H31 | 1.092757 |
| C15 | C18 | 1.386389 |
| C16 | C19 | 1.384480 |
| C16 | H32 | 1.080660 |
| C17 | H34 | 1.092043 |
| C17 | H35 | 1.091911 |
| C17 | H33 | 1.090788 |
| C18 | C21 | 1.383800 |
| C18 | H36 | 1.081212 |
| C19 | H37 | 1.081088 |
| C19 | C21 | 1.382595 |
| C20 | H38 | 1.078536 |
| C22 | H39 | 1.079073 |
Solvation input
| CPCM Dielectric | -0.02329201Eh |
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 | -1817.04510207 | Eh |
| Nuclear Repulsion | 2189.33993781 | Eh |
| Electronic Energy | -4006.38503988 | Eh |
| One Electron Energy | -6844.46498232 | Eh |
| Two Electron Energy | 2838.07994243 | Eh |
| Potential Energy | -3628.95439819 | Eh |
| Kinetic Energy | 1811.90929612 | Eh |
| Virial Ratio | 2.00283447 | |
| Dispersion correction | -0.022260087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.69108 | 28.60014 | -1.09094 |
| y | -18.78231 | 17.36197 | -1.42034 |
| z | 18.67478 | -16.90480 | 1.76998 |
| μ [Debye] | 6.40027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04510207 | Eh |
| Final Single Point Energy | -1817.06736216 | |
| CPCM Dielectric | -0.02329201 | Eh |
| Nuclear Repulsion | 2189.33993781 | Eh |
| Dispersion correction | -0.022260087 | Eh |
Report data
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