GENERAL INFO
| Title: | propiconazole_RR_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207243 |
| 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 | 1.733244 |
| Cl2 | C21 | 1.727713 |
| O3 | C9 | 1.426274 |
| O3 | C8 | 1.396459 |
| O4 | C10 | 1.418282 |
| O4 | C8 | 1.398621 |
| N5 | C12 | 1.439255 |
| N5 | C20 | 1.336288 |
| N5 | N6 | 1.334330 |
| N6 | C22 | 1.307697 |
| N7 | C22 | 1.347938 |
| N7 | C20 | 1.309927 |
| C8 | C12 | 1.540160 |
| C8 | C13 | 1.526869 |
| C9 | C11 | 1.521324 |
| C9 | C10 | 1.518876 |
| C9 | H23 | 1.091747 |
| C10 | H25 | 1.095093 |
| C10 | H24 | 1.090663 |
| C11 | C14 | 1.525046 |
| C11 | H27 | 1.095077 |
| C11 | H26 | 1.094527 |
| C12 | H29 | 1.090164 |
| C12 | H28 | 1.088796 |
| C13 | C15 | 1.393711 |
| C13 | C16 | 1.392421 |
| C14 | C17 | 1.522166 |
| C14 | H31 | 1.092883 |
| C14 | H30 | 1.092399 |
| C15 | C18 | 1.387463 |
| C16 | C19 | 1.383999 |
| C16 | H32 | 1.080324 |
| C17 | H34 | 1.092514 |
| C17 | H33 | 1.091478 |
| C17 | H35 | 1.091035 |
| C18 | C21 | 1.382988 |
| C18 | H36 | 1.081204 |
| C19 | C21 | 1.383304 |
| C19 | H37 | 1.081047 |
| C20 | H38 | 1.079281 |
| C22 | H39 | 1.079111 |
Solvation input
| CPCM Dielectric | -0.02407178Eh |
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 | -1817.04158641 | Eh |
| Nuclear Repulsion | 2222.70666469 | Eh |
| Electronic Energy | -4039.74825110 | Eh |
| One Electron Energy | -6910.99593205 | Eh |
| Two Electron Energy | 2871.24768095 | Eh |
| Potential Energy | -3628.94985555 | Eh |
| Kinetic Energy | 1811.90826915 | Eh |
| Virial Ratio | 2.00283310 | |
| Dispersion correction | -0.023892413 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.47581 | 25.42786 | -2.04795 |
| y | 14.31843 | -14.12413 | 0.19430 |
| z | -8.61297 | 8.31814 | -0.29483 |
| μ [Debye] | 5.28228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04158641 | Eh |
| Final Single Point Energy | -1817.06547882 | |
| CPCM Dielectric | -0.02407178 | Eh |
| Nuclear Repulsion | 2222.70666469 | Eh |
| Dispersion correction | -0.023892413 | Eh |
Report data
This HTML file
