GENERAL INFO
| Title: | propiconazole_RR_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434817 |
| 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 | 1.731053 |
| Cl2 | C21 | 1.728392 |
| O3 | C8 | 1.392807 |
| O3 | C9 | 1.426650 |
| O4 | C10 | 1.418133 |
| O4 | C8 | 1.395978 |
| N5 | N6 | 1.334746 |
| N5 | C12 | 1.439595 |
| N5 | C20 | 1.336139 |
| N6 | C22 | 1.307356 |
| N7 | C22 | 1.348200 |
| N7 | C20 | 1.310891 |
| C8 | C13 | 1.529430 |
| C8 | C12 | 1.532645 |
| C9 | H23 | 1.094610 |
| C9 | C10 | 1.536516 |
| C9 | C11 | 1.517306 |
| C10 | H24 | 1.096674 |
| C10 | H25 | 1.089242 |
| C11 | H27 | 1.095265 |
| C11 | H26 | 1.093710 |
| C11 | C14 | 1.524652 |
| C12 | H28 | 1.087597 |
| C12 | H29 | 1.090330 |
| C13 | C15 | 1.392782 |
| C13 | C16 | 1.391555 |
| C14 | H30 | 1.094852 |
| C14 | C17 | 1.520597 |
| C14 | H31 | 1.094163 |
| C15 | C18 | 1.386655 |
| C16 | C19 | 1.384145 |
| C16 | H32 | 1.081107 |
| C17 | H35 | 1.091652 |
| C17 | H34 | 1.090811 |
| C17 | H33 | 1.091755 |
| C18 | H36 | 1.081237 |
| C18 | C21 | 1.383525 |
| C19 | H37 | 1.081058 |
| C19 | C21 | 1.382823 |
| C20 | H38 | 1.078686 |
| C22 | H39 | 1.078955 |
Solvation input
| CPCM Dielectric | -0.02373727Eh |
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 | -1817.04372901 | Eh |
| Nuclear Repulsion | 2208.55145957 | Eh |
| Electronic Energy | -4025.59518858 | Eh |
| One Electron Energy | -6882.82033832 | Eh |
| Two Electron Energy | 2857.22514974 | Eh |
| Potential Energy | -3628.95578402 | Eh |
| Kinetic Energy | 1811.91205501 | Eh |
| Virial Ratio | 2.00283219 | |
| Dispersion correction | -0.023106383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.79827 | 28.54292 | -2.25536 |
| y | 10.81830 | -10.23392 | 0.58437 |
| z | -13.33941 | 12.36066 | -0.97875 |
| μ [Debye] | 6.42330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04372901 | Eh |
| Final Single Point Energy | -1817.06683539 | |
| CPCM Dielectric | -0.02373727 | Eh |
| Nuclear Repulsion | 2208.55145957 | Eh |
| Dispersion correction | -0.023106383 | Eh |
Report data
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