GENERAL INFO
| Title: | propiconazole_RR_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207316 |
| 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 | 1.730657 |
| Cl2 | C21 | 1.728033 |
| O3 | C9 | 1.423848 |
| O3 | C8 | 1.393841 |
| O4 | C10 | 1.416616 |
| O4 | C8 | 1.400057 |
| N5 | C12 | 1.438802 |
| N5 | C20 | 1.336654 |
| N5 | N6 | 1.334937 |
| N6 | C22 | 1.307876 |
| N7 | C22 | 1.348880 |
| N7 | C20 | 1.310910 |
| C8 | C12 | 1.535578 |
| C8 | C13 | 1.525871 |
| C9 | C10 | 1.516692 |
| C9 | C11 | 1.514133 |
| C9 | H23 | 1.099078 |
| C10 | H24 | 1.097453 |
| C10 | H25 | 1.089485 |
| C11 | C14 | 1.525665 |
| C11 | H27 | 1.095058 |
| C11 | H26 | 1.094645 |
| C12 | H28 | 1.090421 |
| C12 | H29 | 1.087623 |
| C13 | C15 | 1.394452 |
| C13 | C16 | 1.391350 |
| C14 | C17 | 1.522396 |
| C14 | H31 | 1.094565 |
| C14 | H30 | 1.093315 |
| C15 | C18 | 1.387189 |
| C16 | C19 | 1.384720 |
| C16 | H32 | 1.080752 |
| C17 | H33 | 1.091691 |
| C17 | H34 | 1.091327 |
| C17 | H35 | 1.089689 |
| C18 | C21 | 1.383685 |
| C18 | H36 | 1.081172 |
| C19 | C21 | 1.383023 |
| C19 | H37 | 1.080981 |
| C20 | H38 | 1.078364 |
| C22 | H39 | 1.079047 |
Solvation input
| CPCM Dielectric | -0.02215507Eh |
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 | -1817.04311147 | Eh |
| Nuclear Repulsion | 2193.10361601 | Eh |
| Electronic Energy | -4010.14672748 | Eh |
| One Electron Energy | -6851.76897173 | Eh |
| Two Electron Energy | 2841.62224425 | Eh |
| Potential Energy | -3628.95021266 | Eh |
| Kinetic Energy | 1811.90710119 | Eh |
| Virial Ratio | 2.00283459 | |
| Dispersion correction | -0.022994778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.81863 | 19.73781 | -0.08082 |
| y | 26.06430 | -26.57391 | -0.50961 |
| z | -2.65410 | 0.97079 | -1.68331 |
| μ [Debye] | 4.47512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04311147 | Eh |
| Final Single Point Energy | -1817.06610625 | |
| CPCM Dielectric | -0.02215507 | Eh |
| Nuclear Repulsion | 2193.10361601 | Eh |
| Dispersion correction | -0.022994778 | Eh |
Report data
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