GENERAL INFO
| Title: | propiconazole_RS_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206816 |
| 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 | 1.733051 |
| Cl2 | C21 | 1.727433 |
| O3 | C9 | 1.428325 |
| O3 | C8 | 1.394726 |
| O4 | C10 | 1.415684 |
| O4 | C8 | 1.392609 |
| N5 | C12 | 1.438213 |
| N5 | C20 | 1.336257 |
| N5 | N6 | 1.334755 |
| N6 | C22 | 1.309090 |
| N7 | C22 | 1.348281 |
| N7 | C20 | 1.310488 |
| C8 | C12 | 1.534170 |
| C8 | C13 | 1.530649 |
| C9 | C10 | 1.537761 |
| C9 | C11 | 1.517341 |
| C9 | H23 | 1.096059 |
| C10 | H25 | 1.094484 |
| C10 | H24 | 1.090567 |
| C11 | C14 | 1.524466 |
| C11 | H27 | 1.095540 |
| C11 | H26 | 1.094466 |
| C12 | H29 | 1.090162 |
| C12 | H28 | 1.088086 |
| C13 | C15 | 1.393638 |
| C13 | C16 | 1.391591 |
| C14 | C17 | 1.520897 |
| C14 | H30 | 1.094619 |
| C14 | H31 | 1.094237 |
| C15 | C18 | 1.386589 |
| C16 | C19 | 1.384316 |
| C16 | H32 | 1.080523 |
| C17 | H33 | 1.092008 |
| C17 | H35 | 1.091738 |
| C17 | H34 | 1.091090 |
| C18 | C21 | 1.383786 |
| C18 | H36 | 1.081224 |
| C19 | C21 | 1.382923 |
| C19 | H37 | 1.081099 |
| C20 | H38 | 1.079426 |
| C22 | H39 | 1.079295 |
Solvation input
| CPCM Dielectric | -0.02537339Eh |
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 | -1817.04393788 | Eh |
| Nuclear Repulsion | 2179.44500369 | Eh |
| Electronic Energy | -3996.48894158 | Eh |
| One Electron Energy | -6824.47665945 | Eh |
| Two Electron Energy | 2827.98771787 | Eh |
| Potential Energy | -3628.94401412 | Eh |
| Kinetic Energy | 1811.90007624 | Eh |
| Virial Ratio | 2.00283893 | |
| Dispersion correction | -0.022154364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.85773 | 34.42916 | -0.42857 |
| y | -27.15252 | 25.82040 | -1.33212 |
| z | 10.02121 | -8.50132 | 1.51989 |
| μ [Debye] | 5.25132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04393788 | Eh |
| Final Single Point Energy | -1817.06609225 | |
| CPCM Dielectric | -0.02537339 | Eh |
| Nuclear Repulsion | 2179.44500369 | Eh |
| Dispersion correction | -0.022154364 | Eh |
Report data
This HTML file
