GENERAL INFO
| Title: | propiconazole_RS_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206831 |
| 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 | 1.732085 |
| Cl2 | C21 | 1.727362 |
| O3 | C9 | 1.426141 |
| O3 | C8 | 1.393785 |
| O4 | C10 | 1.416566 |
| O4 | C8 | 1.390511 |
| N5 | C12 | 1.436985 |
| N5 | C20 | 1.335284 |
| N5 | N6 | 1.334400 |
| N6 | C22 | 1.307321 |
| N7 | C22 | 1.348553 |
| N7 | C20 | 1.310332 |
| C8 | C12 | 1.531810 |
| C8 | C13 | 1.529778 |
| C9 | C10 | 1.533262 |
| C9 | C11 | 1.518127 |
| C9 | H23 | 1.095150 |
| C10 | H25 | 1.094539 |
| C10 | H24 | 1.090257 |
| C11 | C14 | 1.523676 |
| C11 | H27 | 1.095358 |
| C11 | H26 | 1.094257 |
| C12 | H28 | 1.088713 |
| C12 | H29 | 1.088527 |
| C13 | C15 | 1.394084 |
| C13 | C16 | 1.392078 |
| C14 | C17 | 1.521289 |
| C14 | H30 | 1.094395 |
| C14 | H31 | 1.094145 |
| C15 | C18 | 1.387190 |
| C16 | C19 | 1.384307 |
| C16 | H32 | 1.081264 |
| C17 | H34 | 1.091929 |
| C17 | H33 | 1.091778 |
| C17 | H35 | 1.090737 |
| C18 | C21 | 1.383458 |
| C18 | H36 | 1.081166 |
| C19 | C21 | 1.383280 |
| C19 | H37 | 1.081147 |
| C20 | H38 | 1.077916 |
| C22 | H39 | 1.078903 |
Solvation input
| CPCM Dielectric | -0.02382501Eh |
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 | -1817.04495619 | Eh |
| Nuclear Repulsion | 2155.49563400 | Eh |
| Electronic Energy | -3972.54059019 | Eh |
| One Electron Energy | -6776.24346517 | Eh |
| Two Electron Energy | 2803.70287498 | Eh |
| Potential Energy | -3628.96101473 | Eh |
| Kinetic Energy | 1811.91605854 | Eh |
| Virial Ratio | 2.00283065 | |
| Dispersion correction | -0.021680761 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.89356 | 38.83600 | 0.94244 |
| y | -13.17752 | 11.99567 | -1.18185 |
| z | 12.11117 | -11.47051 | 0.64066 |
| μ [Debye] | 4.17304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04495619 | Eh |
| Final Single Point Energy | -1817.06663695 | |
| CPCM Dielectric | -0.02382501 | Eh |
| Nuclear Repulsion | 2155.495634 | Eh |
| Dispersion correction | -0.021680761 | Eh |
Report data
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