GENERAL INFO
| Title: | propiconazole_RR_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207224 |
| 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 | 1.732252 |
| Cl2 | C21 | 1.728475 |
| O3 | C9 | 1.431372 |
| O3 | C8 | 1.400841 |
| O4 | C10 | 1.413476 |
| O4 | C8 | 1.390724 |
| N5 | C12 | 1.438740 |
| N5 | C20 | 1.336328 |
| N5 | N6 | 1.334993 |
| N6 | C22 | 1.307572 |
| N7 | C22 | 1.348256 |
| N7 | C20 | 1.310744 |
| C8 | C12 | 1.533536 |
| C8 | C13 | 1.529395 |
| C9 | C10 | 1.530529 |
| C9 | C11 | 1.516367 |
| C9 | H23 | 1.095291 |
| C10 | H24 | 1.097552 |
| C10 | H25 | 1.088921 |
| C11 | C14 | 1.525368 |
| C11 | H27 | 1.094963 |
| C11 | H26 | 1.093801 |
| C12 | H28 | 1.090158 |
| C12 | H29 | 1.087821 |
| C13 | C15 | 1.393081 |
| C13 | C16 | 1.391476 |
| C14 | C17 | 1.520576 |
| C14 | H30 | 1.094542 |
| C14 | H31 | 1.094053 |
| C15 | C18 | 1.386810 |
| C16 | C19 | 1.384092 |
| C16 | H32 | 1.080373 |
| C17 | H34 | 1.091708 |
| C17 | H35 | 1.091690 |
| C17 | H33 | 1.090800 |
| C18 | C21 | 1.383488 |
| C18 | H36 | 1.081071 |
| C19 | C21 | 1.382769 |
| C19 | H37 | 1.081084 |
| C20 | H38 | 1.078508 |
| C22 | H39 | 1.079055 |
Solvation input
| CPCM Dielectric | -0.02362355Eh |
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 | -1817.04413852 | Eh |
| Nuclear Repulsion | 2195.36944156 | Eh |
| Electronic Energy | -4012.41358009 | Eh |
| One Electron Energy | -6856.39765740 | Eh |
| Two Electron Energy | 2843.98407732 | Eh |
| Potential Energy | -3628.95422545 | Eh |
| Kinetic Energy | 1811.91008693 | Eh |
| Virial Ratio | 2.00283350 | |
| Dispersion correction | -0.022681575 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.04672 | 33.51661 | -2.53011 |
| y | 10.30370 | -9.88422 | 0.41947 |
| z | 13.70724 | -13.81819 | -0.11094 |
| μ [Debye] | 6.52491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04413852 | Eh |
| Final Single Point Energy | -1817.0668201 | |
| CPCM Dielectric | -0.02362355 | Eh |
| Nuclear Repulsion | 2195.36944156 | Eh |
| Dispersion correction | -0.022681575 | Eh |
Report data
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