GENERAL INFO
| Title: | propiconazole_RS_CONF284_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206778 |
| 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 | 1.731423 |
| Cl2 | C21 | 1.727346 |
| O3 | C9 | 1.428151 |
| O3 | C8 | 1.395125 |
| O4 | C10 | 1.412946 |
| O4 | C8 | 1.387547 |
| N5 | C12 | 1.436336 |
| N5 | C20 | 1.335315 |
| N5 | N6 | 1.334190 |
| N6 | C22 | 1.307235 |
| N7 | C22 | 1.348514 |
| N7 | C20 | 1.310324 |
| C8 | C12 | 1.530716 |
| C8 | C13 | 1.530184 |
| C9 | C10 | 1.538564 |
| C9 | C11 | 1.517778 |
| C9 | H23 | 1.096149 |
| C10 | H25 | 1.094858 |
| C10 | H24 | 1.090547 |
| C11 | C14 | 1.526267 |
| C11 | H26 | 1.095333 |
| C11 | H27 | 1.093891 |
| C12 | H28 | 1.089380 |
| C12 | H29 | 1.087682 |
| C13 | C15 | 1.394450 |
| C13 | C16 | 1.391902 |
| C14 | C17 | 1.522331 |
| C14 | H31 | 1.094735 |
| C14 | H30 | 1.093262 |
| C15 | C18 | 1.387108 |
| C16 | C19 | 1.384460 |
| C16 | H32 | 1.081100 |
| C17 | H34 | 1.091749 |
| C17 | H33 | 1.091572 |
| C17 | H35 | 1.089031 |
| C18 | C21 | 1.383593 |
| C18 | H36 | 1.081293 |
| C19 | C21 | 1.383379 |
| C19 | H37 | 1.081172 |
| C20 | H38 | 1.078064 |
| C22 | H39 | 1.079116 |
Solvation input
| CPCM Dielectric | -0.02497642Eh |
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 | -1817.04216036 | Eh |
| Nuclear Repulsion | 2178.95313446 | Eh |
| Electronic Energy | -3995.99529481 | Eh |
| One Electron Energy | -6823.25669868 | Eh |
| Two Electron Energy | 2827.26140386 | Eh |
| Potential Energy | -3628.96192525 | Eh |
| Kinetic Energy | 1811.91976489 | Eh |
| Virial Ratio | 2.00282705 | |
| Dispersion correction | -0.022834816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.89889 | 35.71979 | 0.82090 |
| y | -20.26582 | 18.31072 | -1.95510 |
| z | 2.66322 | -2.46196 | 0.20126 |
| μ [Debye] | 5.41397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04216036 | Eh |
| Final Single Point Energy | -1817.06499517 | |
| CPCM Dielectric | -0.02497642 | Eh |
| Nuclear Repulsion | 2178.95313446 | Eh |
| Dispersion correction | -0.022834816 | Eh |
Report data
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