GENERAL INFO
| Title: | propiconazole_RS_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206829 |
| 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 | 1.732899 |
| Cl2 | C21 | 1.727962 |
| O3 | C9 | 1.426577 |
| O3 | C8 | 1.394343 |
| O4 | C10 | 1.417506 |
| O4 | C8 | 1.393793 |
| N5 | C12 | 1.437598 |
| N5 | C20 | 1.335850 |
| N5 | N6 | 1.334232 |
| N6 | C22 | 1.309056 |
| N7 | C22 | 1.347369 |
| N7 | C20 | 1.310166 |
| C8 | C12 | 1.536126 |
| C8 | C13 | 1.530562 |
| C9 | C10 | 1.532482 |
| C9 | C11 | 1.516454 |
| C9 | H23 | 1.095048 |
| C10 | H25 | 1.094813 |
| C10 | H24 | 1.090249 |
| C11 | C14 | 1.523408 |
| C11 | H26 | 1.095782 |
| C11 | H27 | 1.094610 |
| C12 | H28 | 1.090467 |
| C12 | H29 | 1.087928 |
| C13 | C15 | 1.393244 |
| C13 | C16 | 1.391893 |
| C14 | C17 | 1.521035 |
| C14 | H30 | 1.094489 |
| C14 | H31 | 1.092512 |
| C15 | C18 | 1.386927 |
| C16 | C19 | 1.384241 |
| C16 | H32 | 1.080840 |
| C17 | H34 | 1.091948 |
| C17 | H33 | 1.091929 |
| C17 | H35 | 1.091024 |
| C18 | C21 | 1.383489 |
| C18 | H36 | 1.081176 |
| C19 | C21 | 1.383066 |
| C19 | H37 | 1.081088 |
| C20 | H38 | 1.079222 |
| C22 | H39 | 1.079084 |
Solvation input
| CPCM Dielectric | -0.02446477Eh |
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 | -1817.04348890 | Eh |
| Nuclear Repulsion | 2189.16979906 | Eh |
| Electronic Energy | -4006.21328796 | Eh |
| One Electron Energy | -6843.97830557 | Eh |
| Two Electron Energy | 2837.76501761 | Eh |
| Potential Energy | -3628.95422287 | Eh |
| Kinetic Energy | 1811.91073397 | Eh |
| Virial Ratio | 2.00283279 | |
| Dispersion correction | -0.022284908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.12005 | 32.49340 | -0.62666 |
| y | -18.39417 | 16.67749 | -1.71667 |
| z | 17.77210 | -16.72356 | 1.04854 |
| μ [Debye] | 5.35536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0434889 | Eh |
| Final Single Point Energy | -1817.06577381 | |
| CPCM Dielectric | -0.02446477 | Eh |
| Nuclear Repulsion | 2189.16979906 | Eh |
| Dispersion correction | -0.022284908 | Eh |
Report data
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