GENERAL INFO
| Title: | propiconazole_RS_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434596 |
| 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 | 1.730757 |
| Cl2 | C21 | 1.728036 |
| O3 | C8 | 1.397701 |
| O3 | C9 | 1.425526 |
| O4 | C8 | 1.400677 |
| O4 | C10 | 1.416588 |
| N5 | N6 | 1.334518 |
| N5 | C20 | 1.335434 |
| N5 | C12 | 1.439717 |
| N6 | C22 | 1.307244 |
| N7 | C22 | 1.347884 |
| N7 | C20 | 1.311295 |
| C8 | C13 | 1.522780 |
| C8 | C12 | 1.539497 |
| C9 | C10 | 1.517414 |
| C9 | C11 | 1.512858 |
| C9 | H23 | 1.098223 |
| C10 | H25 | 1.089380 |
| C10 | H24 | 1.097626 |
| C11 | H27 | 1.094948 |
| C11 | H26 | 1.093789 |
| C11 | C14 | 1.524842 |
| C12 | H28 | 1.091191 |
| C12 | H29 | 1.087251 |
| C13 | C16 | 1.391469 |
| C13 | C15 | 1.393097 |
| C14 | C17 | 1.520329 |
| C14 | H31 | 1.094052 |
| C14 | H30 | 1.094438 |
| C15 | C18 | 1.386463 |
| C16 | H32 | 1.080094 |
| C16 | C19 | 1.384340 |
| C17 | H34 | 1.090764 |
| C17 | H35 | 1.091781 |
| C17 | H33 | 1.091774 |
| C18 | C21 | 1.383356 |
| C18 | H36 | 1.081030 |
| C19 | H37 | 1.081029 |
| C19 | C21 | 1.382739 |
| C20 | H38 | 1.078453 |
| C22 | H39 | 1.079022 |
Solvation input
| CPCM Dielectric | -0.02463183Eh |
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 | -1817.04458557 | Eh |
| Nuclear Repulsion | 2165.37815013 | Eh |
| Electronic Energy | -3982.42273571 | Eh |
| One Electron Energy | -6796.57613684 | Eh |
| Two Electron Energy | 2814.15340113 | Eh |
| Potential Energy | -3628.96371867 | Eh |
| Kinetic Energy | 1811.91913310 | Eh |
| Virial Ratio | 2.00282874 | |
| Dispersion correction | -0.021623496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.13195 | 36.29598 | -1.83597 |
| y | -20.15671 | 18.53712 | -1.61959 |
| z | 18.81720 | -17.28941 | 1.52779 |
| μ [Debye] | 7.33519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04458557 | Eh |
| Final Single Point Energy | -1817.06620907 | |
| CPCM Dielectric | -0.02463183 | Eh |
| Nuclear Repulsion | 2165.37815013 | Eh |
| Dispersion correction | -0.021623496 | Eh |
Report data
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