GENERAL INFO
| Title: | propiconazole_RS_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206842 |
| 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 | 1.732453 |
| Cl2 | C21 | 1.727422 |
| O3 | C9 | 1.429941 |
| O3 | C8 | 1.396706 |
| O4 | C10 | 1.414021 |
| O4 | C8 | 1.392225 |
| N5 | C12 | 1.438693 |
| N5 | C20 | 1.336311 |
| N5 | N6 | 1.334706 |
| N6 | C22 | 1.307826 |
| N7 | C22 | 1.348154 |
| N7 | C20 | 1.310276 |
| C8 | C12 | 1.546912 |
| C8 | C13 | 1.517854 |
| C9 | C10 | 1.528629 |
| C9 | C11 | 1.514163 |
| C9 | H23 | 1.095680 |
| C10 | H24 | 1.096711 |
| C10 | H25 | 1.089205 |
| C11 | C14 | 1.523144 |
| C11 | H26 | 1.095657 |
| C11 | H27 | 1.095433 |
| C12 | H28 | 1.090229 |
| C12 | H29 | 1.088900 |
| C13 | C15 | 1.394215 |
| C13 | C16 | 1.392242 |
| C14 | C17 | 1.520936 |
| C14 | H30 | 1.094346 |
| C14 | H31 | 1.092932 |
| C15 | C18 | 1.387069 |
| C16 | C19 | 1.384313 |
| C16 | H32 | 1.080421 |
| C17 | H34 | 1.092010 |
| C17 | H33 | 1.091955 |
| C17 | H35 | 1.090875 |
| C18 | C21 | 1.383332 |
| C18 | H36 | 1.081109 |
| C19 | C21 | 1.383030 |
| C19 | H37 | 1.081040 |
| C20 | H38 | 1.079355 |
| C22 | H39 | 1.079098 |
Solvation input
| CPCM Dielectric | -0.02369438Eh |
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 | -1817.04252747 | Eh |
| Nuclear Repulsion | 2173.40728887 | Eh |
| Electronic Energy | -3990.44981634 | Eh |
| One Electron Energy | -6812.27807028 | Eh |
| Two Electron Energy | 2821.82825395 | Eh |
| Potential Energy | -3628.95288973 | Eh |
| Kinetic Energy | 1811.91036226 | Eh |
| Virial Ratio | 2.00283246 | |
| Dispersion correction | -0.021904485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.88548 | 35.89346 | -0.99203 |
| y | -16.44045 | 15.05557 | -1.38489 |
| z | 13.51548 | -12.68341 | 0.83208 |
| μ [Debye] | 4.81895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04252747 | Eh |
| Final Single Point Energy | -1817.06443196 | |
| CPCM Dielectric | -0.02369438 | Eh |
| Nuclear Repulsion | 2173.40728887 | Eh |
| Dispersion correction | -0.021904485 | Eh |
Report data
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