GENERAL INFO
| Title: | propiconazole_RR_CONF139_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434844 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730835 |
| Cl2 | C21 | 1.727752 |
| O3 | C8 | 1.396438 |
| O3 | C9 | 1.423767 |
| O4 | C8 | 1.398456 |
| O4 | C10 | 1.416557 |
| N5 | C12 | 1.437855 |
| N5 | N6 | 1.334917 |
| N5 | C20 | 1.336432 |
| N6 | C22 | 1.308097 |
| N7 | C20 | 1.310602 |
| N7 | C22 | 1.348799 |
| C8 | C12 | 1.535745 |
| C8 | C13 | 1.525898 |
| C9 | H23 | 1.098695 |
| C9 | C11 | 1.513607 |
| C9 | C10 | 1.517971 |
| C10 | H24 | 1.097841 |
| C10 | H25 | 1.089149 |
| C11 | H26 | 1.093754 |
| C11 | H27 | 1.094860 |
| C11 | C14 | 1.525159 |
| C12 | H29 | 1.088005 |
| C12 | H28 | 1.090631 |
| C13 | C15 | 1.394219 |
| C13 | C16 | 1.391289 |
| C14 | C17 | 1.520327 |
| C14 | H31 | 1.094088 |
| C14 | H30 | 1.094533 |
| C15 | C18 | 1.387027 |
| C16 | H32 | 1.080779 |
| C16 | C19 | 1.384665 |
| C17 | H34 | 1.091692 |
| C17 | H35 | 1.090833 |
| C17 | H33 | 1.091579 |
| C18 | C21 | 1.383668 |
| C18 | H36 | 1.081137 |
| C19 | C21 | 1.383085 |
| C19 | H37 | 1.080951 |
| C20 | H38 | 1.078584 |
| C22 | H39 | 1.079166 |
Solvation input
| CPCM Dielectric | -0.02442148Eh |
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 | -1817.04574554 | Eh |
| Nuclear Repulsion | 2150.61899836 | Eh |
| Electronic Energy | -3967.66474390 | Eh |
| One Electron Energy | -6766.72786627 | Eh |
| Two Electron Energy | 2799.06312236 | Eh |
| Potential Energy | -3628.95030100 | Eh |
| Kinetic Energy | 1811.90455546 | Eh |
| Virial Ratio | 2.00283745 | |
| Dispersion correction | -0.021187248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.78336 | 28.34920 | -0.43416 |
| y | 25.97722 | -26.60556 | -0.62834 |
| z | -8.19503 | 6.58566 | -1.60937 |
| μ [Debye] | 4.52796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04574554 | Eh |
| Final Single Point Energy | -1817.06693279 | |
| CPCM Dielectric | -0.02442148 | Eh |
| Nuclear Repulsion | 2150.61899836 | Eh |
| Dispersion correction | -0.021187248 | Eh |
Report data
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