GENERAL INFO
| Title: | propiconazole_RS_CONF300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206767 |
| 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 | 1.728333 |
| Cl2 | C21 | 1.727424 |
| O3 | C9 | 1.430443 |
| O3 | C8 | 1.403144 |
| O4 | C10 | 1.415795 |
| O4 | C8 | 1.385021 |
| N5 | C12 | 1.437781 |
| N5 | C20 | 1.337275 |
| N5 | N6 | 1.334550 |
| N6 | C22 | 1.307242 |
| N7 | C22 | 1.348606 |
| N7 | C20 | 1.309207 |
| C8 | C12 | 1.534064 |
| C8 | C13 | 1.531990 |
| C9 | C10 | 1.530165 |
| C9 | C11 | 1.518843 |
| C9 | H23 | 1.094591 |
| C10 | H25 | 1.095910 |
| C10 | H24 | 1.089933 |
| C11 | C14 | 1.523596 |
| C11 | H27 | 1.095799 |
| C11 | H26 | 1.094225 |
| C12 | H28 | 1.089544 |
| C12 | H29 | 1.089273 |
| C13 | C15 | 1.394457 |
| C13 | C16 | 1.394266 |
| C14 | C17 | 1.521094 |
| C14 | H30 | 1.094346 |
| C14 | H31 | 1.094247 |
| C15 | C18 | 1.389373 |
| C16 | C19 | 1.382878 |
| C16 | H32 | 1.081189 |
| C17 | H33 | 1.091931 |
| C17 | H35 | 1.091750 |
| C17 | H34 | 1.090864 |
| C18 | C21 | 1.381744 |
| C18 | H36 | 1.081307 |
| C19 | C21 | 1.383985 |
| C19 | H37 | 1.081055 |
| C20 | H38 | 1.079450 |
| C22 | H39 | 1.079043 |
Solvation input
| CPCM Dielectric | -0.02703741Eh |
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 | -1817.04116488 | Eh |
| Nuclear Repulsion | 2183.23534835 | Eh |
| Electronic Energy | -4000.27651323 | Eh |
| One Electron Energy | -6832.16674395 | Eh |
| Two Electron Energy | 2831.89023072 | Eh |
| Potential Energy | -3628.95250228 | Eh |
| Kinetic Energy | 1811.91133741 | Eh |
| Virial Ratio | 2.00283117 | |
| Dispersion correction | -0.022237407 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.55339 | 34.33974 | -0.21365 |
| y | -29.68579 | 26.96825 | -2.71754 |
| z | 8.72480 | -8.51241 | 0.21239 |
| μ [Debye] | 6.94976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04116488 | Eh |
| Final Single Point Energy | -1817.06340228 | |
| CPCM Dielectric | -0.02703741 | Eh |
| Nuclear Repulsion | 2183.23534835 | Eh |
| Dispersion correction | -0.022237407 | Eh |
Report data
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