GENERAL INFO
| Title: | propiconazole_RS_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206708 |
| 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 | 1.730963 |
| Cl2 | C21 | 1.727553 |
| O3 | C9 | 1.425376 |
| O3 | C8 | 1.394071 |
| O4 | C10 | 1.415275 |
| O4 | C8 | 1.398181 |
| N5 | C12 | 1.436819 |
| N5 | C20 | 1.335789 |
| N5 | N6 | 1.334760 |
| N6 | C22 | 1.308436 |
| N7 | C22 | 1.348431 |
| N7 | C20 | 1.310680 |
| C8 | C12 | 1.538726 |
| C8 | C13 | 1.525880 |
| C9 | C10 | 1.520097 |
| C9 | C11 | 1.513661 |
| C9 | H23 | 1.097956 |
| C10 | H24 | 1.096547 |
| C10 | H25 | 1.090229 |
| C11 | C14 | 1.524594 |
| C11 | H27 | 1.094977 |
| C11 | H26 | 1.093890 |
| C12 | H28 | 1.089901 |
| C12 | H29 | 1.087721 |
| C13 | C15 | 1.394228 |
| C13 | C16 | 1.391438 |
| C14 | C17 | 1.521084 |
| C14 | H30 | 1.094377 |
| C14 | H31 | 1.093834 |
| C15 | C18 | 1.387006 |
| C16 | C19 | 1.384658 |
| C16 | H32 | 1.080853 |
| C17 | H34 | 1.091788 |
| C17 | H35 | 1.091733 |
| C17 | H33 | 1.090643 |
| C18 | C21 | 1.383508 |
| C18 | H36 | 1.081245 |
| C19 | C21 | 1.383243 |
| C19 | H37 | 1.081071 |
| C20 | H38 | 1.078510 |
| C22 | H39 | 1.079023 |
Solvation input
| CPCM Dielectric | -0.02438373Eh |
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 | -1817.04518535 | Eh |
| Nuclear Repulsion | 2149.19103281 | Eh |
| Electronic Energy | -3966.23621816 | Eh |
| One Electron Energy | -6763.83615575 | Eh |
| Two Electron Energy | 2797.59993759 | Eh |
| Potential Energy | -3628.95209642 | Eh |
| Kinetic Energy | 1811.90691107 | Eh |
| Virial Ratio | 2.00283584 | |
| Dispersion correction | -0.021664956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.22350 | 41.57033 | 0.34683 |
| y | -20.41938 | 18.71362 | -1.70575 |
| z | 2.97838 | -3.22471 | -0.24633 |
| μ [Debye] | 4.46848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04518535 | Eh |
| Final Single Point Energy | -1817.06685031 | |
| CPCM Dielectric | -0.02438373 | Eh |
| Nuclear Repulsion | 2149.19103281 | Eh |
| Dispersion correction | -0.021664956 | Eh |
Report data
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