GENERAL INFO
| Title: | propiconazole_RS_CONF292_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206773 |
| 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 | 1.728672 |
| Cl2 | C21 | 1.727606 |
| O3 | C9 | 1.430340 |
| O3 | C8 | 1.402925 |
| O4 | C10 | 1.415806 |
| O4 | C8 | 1.384738 |
| N5 | C12 | 1.437604 |
| N5 | C20 | 1.337087 |
| N5 | N6 | 1.334513 |
| N6 | C22 | 1.307306 |
| N7 | C22 | 1.348558 |
| N7 | C20 | 1.309262 |
| C8 | C12 | 1.534320 |
| C8 | C13 | 1.532154 |
| C9 | C10 | 1.528679 |
| C9 | C11 | 1.517902 |
| C9 | H23 | 1.094320 |
| C10 | H25 | 1.095908 |
| C10 | H24 | 1.089724 |
| C11 | C14 | 1.523253 |
| C11 | H26 | 1.095835 |
| C11 | H27 | 1.094769 |
| C12 | H28 | 1.089578 |
| C12 | H29 | 1.089513 |
| C13 | C16 | 1.394442 |
| C13 | C15 | 1.394256 |
| C14 | C17 | 1.521281 |
| C14 | H30 | 1.094588 |
| C14 | H31 | 1.092595 |
| C15 | C18 | 1.389544 |
| C16 | C19 | 1.382839 |
| C16 | H32 | 1.081212 |
| C17 | H33 | 1.092035 |
| C17 | H35 | 1.091988 |
| C17 | H34 | 1.091003 |
| C18 | C21 | 1.381662 |
| C18 | H36 | 1.081249 |
| C19 | C21 | 1.384040 |
| C19 | H37 | 1.081067 |
| C20 | H38 | 1.079389 |
| C22 | H39 | 1.079018 |
Solvation input
| CPCM Dielectric | -0.02679277Eh |
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 | -1817.04124881 | Eh |
| Nuclear Repulsion | 2191.68599123 | Eh |
| Electronic Energy | -4008.72724003 | Eh |
| One Electron Energy | -6849.09357937 | Eh |
| Two Electron Energy | 2840.36633934 | Eh |
| Potential Energy | -3628.95508616 | Eh |
| Kinetic Energy | 1811.91383735 | Eh |
| Virial Ratio | 2.00282983 | |
| Dispersion correction | -0.022439132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.66954 | 34.42561 | -0.24393 |
| y | -29.23399 | 26.57766 | -2.65633 |
| z | 8.23496 | -7.72580 | 0.50916 |
| μ [Debye] | 6.90267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04124881 | Eh |
| Final Single Point Energy | -1817.06368794 | |
| CPCM Dielectric | -0.02679277 | Eh |
| Nuclear Repulsion | 2191.68599123 | Eh |
| Dispersion correction | -0.022439132 | Eh |
Report data
This HTML file
