GENERAL INFO
| Title: | propiconazole_RR_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207292 |
| 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 | 1.730704 |
| Cl2 | C21 | 1.727573 |
| O3 | C9 | 1.424114 |
| O3 | C8 | 1.395898 |
| O4 | C10 | 1.416982 |
| O4 | C8 | 1.399727 |
| N5 | C12 | 1.437555 |
| N5 | C20 | 1.336410 |
| N5 | N6 | 1.334918 |
| N6 | C22 | 1.308310 |
| N7 | C22 | 1.348608 |
| N7 | C20 | 1.310437 |
| C8 | C12 | 1.537133 |
| C8 | C13 | 1.525149 |
| C9 | C10 | 1.517352 |
| C9 | C11 | 1.514026 |
| C9 | H23 | 1.097293 |
| C10 | H24 | 1.097370 |
| C10 | H25 | 1.089299 |
| C11 | C14 | 1.527922 |
| C11 | H27 | 1.093987 |
| C11 | H26 | 1.093805 |
| C12 | H28 | 1.090138 |
| C12 | H29 | 1.087716 |
| C13 | C15 | 1.394333 |
| C13 | C16 | 1.391403 |
| C14 | C17 | 1.523384 |
| C14 | H31 | 1.094601 |
| C14 | H30 | 1.092350 |
| C15 | C18 | 1.387018 |
| C16 | C19 | 1.384672 |
| C16 | H32 | 1.080800 |
| C17 | H34 | 1.092057 |
| C17 | H35 | 1.091243 |
| C17 | H33 | 1.090805 |
| C18 | C21 | 1.383656 |
| C18 | H36 | 1.081249 |
| C19 | C21 | 1.383069 |
| C19 | H37 | 1.081075 |
| C20 | H38 | 1.078442 |
| C22 | H39 | 1.079106 |
Solvation input
| CPCM Dielectric | -0.02379316Eh |
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 | -1817.04380184 | Eh |
| Nuclear Repulsion | 2163.11280102 | Eh |
| Electronic Energy | -3980.15660286 | Eh |
| One Electron Energy | -6791.76812749 | Eh |
| Two Electron Energy | 2811.61152463 | Eh |
| Potential Energy | -3628.94749255 | Eh |
| Kinetic Energy | 1811.90369071 | Eh |
| Virial Ratio | 2.00283686 | |
| Dispersion correction | -0.021798098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.54817 | 26.15018 | -0.39799 |
| y | 29.83706 | -30.46089 | -0.62383 |
| z | -8.02625 | 6.45261 | -1.57365 |
| μ [Debye] | 4.42005 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04380184 | Eh |
| Final Single Point Energy | -1817.06559994 | |
| CPCM Dielectric | -0.02379316 | Eh |
| Nuclear Repulsion | 2163.11280102 | Eh |
| Dispersion correction | -0.021798098 | Eh |
Report data
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