GENERAL INFO
| Title: | propiconazole_RS_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206812 |
| 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 | 1.733279 |
| Cl2 | C21 | 1.727960 |
| O3 | C9 | 1.425576 |
| O3 | C8 | 1.390369 |
| O4 | C10 | 1.416553 |
| O4 | C8 | 1.399315 |
| N5 | C12 | 1.438031 |
| N5 | C20 | 1.335899 |
| N5 | N6 | 1.335800 |
| N6 | C22 | 1.308794 |
| N7 | C22 | 1.348893 |
| N7 | C20 | 1.310898 |
| C8 | C12 | 1.537596 |
| C8 | C13 | 1.526023 |
| C9 | C10 | 1.521570 |
| C9 | C11 | 1.516880 |
| C9 | H23 | 1.098774 |
| C10 | H24 | 1.095517 |
| C10 | H25 | 1.090188 |
| C11 | C14 | 1.526843 |
| C11 | H27 | 1.095729 |
| C11 | H26 | 1.093546 |
| C12 | H29 | 1.089180 |
| C12 | H28 | 1.088699 |
| C13 | C15 | 1.394694 |
| C13 | C16 | 1.391761 |
| C14 | C17 | 1.522575 |
| C14 | H30 | 1.094330 |
| C14 | H31 | 1.092577 |
| C15 | C18 | 1.387077 |
| C16 | C19 | 1.384641 |
| C16 | H32 | 1.080451 |
| C17 | H34 | 1.091968 |
| C17 | H35 | 1.091107 |
| C17 | H33 | 1.090686 |
| C18 | C21 | 1.383454 |
| C18 | H36 | 1.081135 |
| C19 | C21 | 1.383196 |
| C19 | H37 | 1.081015 |
| C20 | H38 | 1.078803 |
| C22 | H39 | 1.079180 |
Solvation input
| CPCM Dielectric | -0.02212881Eh |
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 | -1817.04264008 | Eh |
| Nuclear Repulsion | 2166.79186957 | Eh |
| Electronic Energy | -3983.83450966 | Eh |
| One Electron Energy | -6798.91325872 | Eh |
| Two Electron Energy | 2815.07874906 | Eh |
| Potential Energy | -3628.93930917 | Eh |
| Kinetic Energy | 1811.89666909 | Eh |
| Virial Ratio | 2.00284010 | |
| Dispersion correction | -0.022366419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.79965 | 38.35420 | 0.55455 |
| y | -13.19579 | 12.13569 | -1.06010 |
| z | 11.80442 | -11.39464 | 0.40978 |
| μ [Debye] | 3.21440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04264008 | Eh |
| Final Single Point Energy | -1817.0650065 | |
| CPCM Dielectric | -0.02212881 | Eh |
| Nuclear Repulsion | 2166.79186957 | Eh |
| Dispersion correction | -0.022366419 | Eh |
Report data
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