GENERAL INFO
| Title: | propiconazole_RR_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207291 |
| 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 | 1.731660 |
| Cl2 | C21 | 1.727998 |
| O3 | C9 | 1.426316 |
| O3 | C8 | 1.395314 |
| O4 | C10 | 1.415758 |
| O4 | C8 | 1.395511 |
| N5 | C12 | 1.438218 |
| N5 | C20 | 1.335886 |
| N5 | N6 | 1.334445 |
| N6 | C22 | 1.307249 |
| N7 | C22 | 1.348160 |
| N7 | C20 | 1.310855 |
| C8 | C12 | 1.532025 |
| C8 | C13 | 1.528605 |
| C9 | C10 | 1.524338 |
| C9 | C11 | 1.518733 |
| C9 | H23 | 1.095807 |
| C10 | H24 | 1.095670 |
| C10 | H25 | 1.089180 |
| C11 | C14 | 1.524124 |
| C11 | H26 | 1.095792 |
| C11 | H27 | 1.093763 |
| C12 | H28 | 1.090075 |
| C12 | H29 | 1.087080 |
| C13 | C15 | 1.393971 |
| C13 | C16 | 1.391195 |
| C14 | C17 | 1.521567 |
| C14 | H31 | 1.093497 |
| C14 | H30 | 1.091561 |
| C15 | C18 | 1.386447 |
| C16 | C19 | 1.384998 |
| C16 | H32 | 1.081200 |
| C17 | H34 | 1.091997 |
| C17 | H35 | 1.091914 |
| C17 | H33 | 1.090877 |
| C18 | C21 | 1.383766 |
| C18 | H36 | 1.081308 |
| C19 | C21 | 1.383060 |
| C19 | H37 | 1.081086 |
| C20 | H38 | 1.078271 |
| C22 | H39 | 1.079220 |
Solvation input
| CPCM Dielectric | -0.02496003Eh |
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 | -1817.04376329 | Eh |
| Nuclear Repulsion | 2195.64795899 | Eh |
| Electronic Energy | -4012.69172228 | Eh |
| One Electron Energy | -6856.74851650 | Eh |
| Two Electron Energy | 2844.05679422 | Eh |
| Potential Energy | -3628.95753555 | Eh |
| Kinetic Energy | 1811.91377226 | Eh |
| Virial Ratio | 2.00283126 | |
| Dispersion correction | -0.023090544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.09035 | 20.42377 | -0.66658 |
| y | 17.18912 | -18.07779 | -0.88867 |
| z | -8.22704 | 6.43043 | -1.79661 |
| μ [Debye] | 5.36908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04376329 | Eh |
| Final Single Point Energy | -1817.06685384 | |
| CPCM Dielectric | -0.02496003 | Eh |
| Nuclear Repulsion | 2195.64795899 | Eh |
| Dispersion correction | -0.023090544 | Eh |
Report data
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