GENERAL INFO
| Title: | propiconazole_RR_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207311 |
| 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 | 1.730907 |
| Cl2 | C21 | 1.727438 |
| O3 | C9 | 1.429805 |
| O3 | C8 | 1.400055 |
| O4 | C10 | 1.413835 |
| O4 | C8 | 1.388647 |
| N5 | C12 | 1.438482 |
| N5 | C20 | 1.335573 |
| N5 | N6 | 1.334260 |
| N6 | C22 | 1.307049 |
| N7 | C22 | 1.347820 |
| N7 | C20 | 1.310712 |
| C8 | C13 | 1.529724 |
| C8 | C12 | 1.529498 |
| C9 | C10 | 1.528802 |
| C9 | C11 | 1.515382 |
| C9 | H23 | 1.095588 |
| C10 | H24 | 1.097655 |
| C10 | H25 | 1.088732 |
| C11 | C14 | 1.524679 |
| C11 | H27 | 1.094969 |
| C11 | H26 | 1.093900 |
| C12 | H29 | 1.089831 |
| C12 | H28 | 1.087519 |
| C13 | C15 | 1.394575 |
| C13 | C16 | 1.391786 |
| C14 | C17 | 1.520637 |
| C14 | H30 | 1.094515 |
| C14 | H31 | 1.094072 |
| C15 | C18 | 1.387285 |
| C16 | C19 | 1.384443 |
| C16 | H32 | 1.080659 |
| C17 | H34 | 1.091918 |
| C17 | H33 | 1.091889 |
| C17 | H35 | 1.090833 |
| C18 | C21 | 1.383478 |
| C18 | H36 | 1.081341 |
| C19 | C21 | 1.383176 |
| C19 | H37 | 1.081126 |
| C20 | H38 | 1.078114 |
| C22 | H39 | 1.079226 |
Solvation input
| CPCM Dielectric | -0.02531014Eh |
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 | -1817.04551392 | Eh |
| Nuclear Repulsion | 2153.13741568 | Eh |
| Electronic Energy | -3970.18292960 | Eh |
| One Electron Energy | -6771.46116179 | Eh |
| Two Electron Energy | 2801.27823219 | Eh |
| Potential Energy | -3628.96756638 | Eh |
| Kinetic Energy | 1811.92205246 | Eh |
| Virial Ratio | 2.00282764 | |
| Dispersion correction | -0.021431543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.30731 | 31.56425 | -1.74306 |
| y | 18.72984 | -19.99735 | -1.26751 |
| z | 4.98854 | -4.36942 | 0.61913 |
| μ [Debye] | 5.69962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04551392 | Eh |
| Final Single Point Energy | -1817.06694546 | |
| CPCM Dielectric | -0.02531014 | Eh |
| Nuclear Repulsion | 2153.13741568 | Eh |
| Dispersion correction | -0.021431543 | Eh |
Report data
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