GENERAL INFO
| Title: | propiconazole_RS_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206788 |
| 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 | 1.731414 |
| Cl2 | C21 | 1.728291 |
| O3 | C9 | 1.425112 |
| O3 | C8 | 1.392014 |
| O4 | C10 | 1.419721 |
| O4 | C8 | 1.396536 |
| N5 | C12 | 1.439978 |
| N5 | C20 | 1.336069 |
| N5 | N6 | 1.334712 |
| N6 | C22 | 1.307368 |
| N7 | C22 | 1.348169 |
| N7 | C20 | 1.310936 |
| C8 | C12 | 1.533208 |
| C8 | C13 | 1.529128 |
| C9 | C10 | 1.532553 |
| C9 | C11 | 1.513165 |
| C9 | H23 | 1.097781 |
| C10 | H24 | 1.093912 |
| C10 | H25 | 1.092001 |
| C11 | C14 | 1.524860 |
| C11 | H27 | 1.095263 |
| C11 | H26 | 1.094181 |
| C12 | H29 | 1.090390 |
| C12 | H28 | 1.087339 |
| C13 | C15 | 1.392739 |
| C13 | C16 | 1.391607 |
| C14 | C17 | 1.520400 |
| C14 | H30 | 1.094683 |
| C14 | H31 | 1.094264 |
| C15 | C18 | 1.386575 |
| C16 | C19 | 1.384150 |
| C16 | H32 | 1.081037 |
| C17 | H33 | 1.091706 |
| C17 | H35 | 1.091659 |
| C17 | H34 | 1.090725 |
| C18 | C21 | 1.383466 |
| C18 | H36 | 1.081058 |
| C19 | C21 | 1.382874 |
| C19 | H37 | 1.081133 |
| C20 | H38 | 1.078602 |
| C22 | H39 | 1.078899 |
Solvation input
| CPCM Dielectric | -0.02395993Eh |
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 | -1817.04460845 | Eh |
| Nuclear Repulsion | 2177.47941534 | Eh |
| Electronic Energy | -3994.52402379 | Eh |
| One Electron Energy | -6820.57853979 | Eh |
| Two Electron Energy | 2826.05451599 | Eh |
| Potential Energy | -3628.95581421 | Eh |
| Kinetic Energy | 1811.91120576 | Eh |
| Virial Ratio | 2.00283314 | |
| Dispersion correction | -0.021988040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.45777 | 35.16791 | -1.28986 |
| y | -25.78656 | 23.96835 | -1.81821 |
| z | 11.88164 | -10.50868 | 1.37296 |
| μ [Debye] | 6.65478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04460845 | Eh |
| Final Single Point Energy | -1817.06659649 | |
| CPCM Dielectric | -0.02395993 | Eh |
| Nuclear Repulsion | 2177.47941534 | Eh |
| Dispersion correction | -0.021988040 | Eh |
Report data
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