GENERAL INFO
| Title: | propiconazole_RS_CONF305_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206765 |
| 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 | 1.729029 |
| Cl2 | C21 | 1.727683 |
| O3 | C9 | 1.428998 |
| O3 | C8 | 1.396786 |
| O4 | C10 | 1.415456 |
| O4 | C8 | 1.386711 |
| N5 | C12 | 1.437752 |
| N5 | C20 | 1.336981 |
| N5 | N6 | 1.334770 |
| N6 | C22 | 1.307556 |
| N7 | C22 | 1.348531 |
| N7 | C20 | 1.309655 |
| C8 | C13 | 1.533280 |
| C8 | C12 | 1.531832 |
| C9 | C10 | 1.538966 |
| C9 | C11 | 1.514692 |
| C9 | H23 | 1.095898 |
| C10 | H25 | 1.094773 |
| C10 | H24 | 1.090779 |
| C11 | C14 | 1.523872 |
| C11 | H26 | 1.095591 |
| C11 | H27 | 1.094551 |
| C12 | H28 | 1.089753 |
| C12 | H29 | 1.089504 |
| C13 | C16 | 1.394418 |
| C13 | C15 | 1.394337 |
| C14 | C17 | 1.520938 |
| C14 | H30 | 1.094567 |
| C14 | H31 | 1.092796 |
| C15 | C18 | 1.389538 |
| C16 | C19 | 1.382988 |
| C16 | H32 | 1.081377 |
| C17 | H33 | 1.091955 |
| C17 | H35 | 1.091928 |
| C17 | H34 | 1.090937 |
| C18 | C21 | 1.381968 |
| C18 | H36 | 1.081237 |
| C19 | C21 | 1.383915 |
| C19 | H37 | 1.081090 |
| C20 | H38 | 1.079431 |
| C22 | H39 | 1.079245 |
Solvation input
| CPCM Dielectric | -0.02741427Eh |
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 | -1817.04196341 | Eh |
| Nuclear Repulsion | 2189.27010454 | Eh |
| Electronic Energy | -4006.31206796 | Eh |
| One Electron Energy | -6844.21651415 | Eh |
| Two Electron Energy | 2837.90444619 | Eh |
| Potential Energy | -3628.95092260 | Eh |
| Kinetic Energy | 1811.90895919 | Eh |
| Virial Ratio | 2.00283293 | |
| Dispersion correction | -0.022272249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.23193 | 32.02720 | -0.20473 |
| y | -30.34136 | 27.64695 | -2.69440 |
| z | 8.75706 | -8.37174 | 0.38531 |
| μ [Debye] | 6.93785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04196341 | Eh |
| Final Single Point Energy | -1817.06423566 | |
| CPCM Dielectric | -0.02741427 | Eh |
| Nuclear Repulsion | 2189.27010454 | Eh |
| Dispersion correction | -0.022272249 | Eh |
Report data
This HTML file
