GENERAL INFO
| Title: | propiconazole_RS_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206818 |
| 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 | 1.732703 |
| Cl2 | C21 | 1.727585 |
| O3 | C9 | 1.429107 |
| O3 | C8 | 1.400687 |
| O4 | C10 | 1.418042 |
| O4 | C8 | 1.392274 |
| N5 | C12 | 1.438101 |
| N5 | C20 | 1.336341 |
| N5 | N6 | 1.334280 |
| N6 | C22 | 1.307759 |
| N7 | C22 | 1.348097 |
| N7 | C20 | 1.309604 |
| C8 | C12 | 1.537017 |
| C8 | C13 | 1.528744 |
| C9 | C10 | 1.521716 |
| C9 | C11 | 1.520681 |
| C9 | H23 | 1.093700 |
| C10 | H25 | 1.095755 |
| C10 | H24 | 1.089646 |
| C11 | C14 | 1.524037 |
| C11 | H27 | 1.095733 |
| C11 | H26 | 1.094031 |
| C12 | H28 | 1.089853 |
| C12 | H29 | 1.088379 |
| C13 | C15 | 1.393931 |
| C13 | C16 | 1.391904 |
| C14 | C17 | 1.521171 |
| C14 | H30 | 1.094197 |
| C14 | H31 | 1.094081 |
| C15 | C18 | 1.386945 |
| C16 | C19 | 1.384436 |
| C16 | H32 | 1.081016 |
| C17 | H34 | 1.091894 |
| C17 | H33 | 1.091783 |
| C17 | H35 | 1.090849 |
| C18 | C21 | 1.383438 |
| C18 | H36 | 1.081142 |
| C19 | C21 | 1.383154 |
| C19 | H37 | 1.081061 |
| C20 | H38 | 1.079199 |
| C22 | H39 | 1.078973 |
Solvation input
| CPCM Dielectric | -0.02523793Eh |
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 | -1817.04350151 | Eh |
| Nuclear Repulsion | 2170.21358215 | Eh |
| Electronic Energy | -3987.25708366 | Eh |
| One Electron Energy | -6805.98869268 | Eh |
| Two Electron Energy | 2818.73160902 | Eh |
| Potential Energy | -3628.95192091 | Eh |
| Kinetic Energy | 1811.90841940 | Eh |
| Virial Ratio | 2.00283407 | |
| Dispersion correction | -0.021917180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.38256 | 37.85878 | -0.52378 |
| y | -19.57857 | 17.76248 | -1.81609 |
| z | 15.40517 | -14.61497 | 0.79020 |
| μ [Debye] | 5.20725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04350151 | Eh |
| Final Single Point Energy | -1817.06541869 | |
| CPCM Dielectric | -0.02523793 | Eh |
| Nuclear Repulsion | 2170.21358215 | Eh |
| Dispersion correction | -0.021917180 | Eh |
Report data
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