GENERAL INFO
| Title: | propiconazole_RR_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434800 |
| 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 | 1.731431 |
| Cl2 | C21 | 1.728784 |
| O3 | C8 | 1.394337 |
| O3 | C9 | 1.426773 |
| O4 | C10 | 1.417629 |
| O4 | C8 | 1.395953 |
| N5 | N6 | 1.334858 |
| N5 | C12 | 1.438981 |
| N5 | C20 | 1.336490 |
| N6 | C22 | 1.307573 |
| N7 | C22 | 1.348273 |
| N7 | C20 | 1.310702 |
| C8 | C12 | 1.533447 |
| C8 | C13 | 1.529125 |
| C9 | H23 | 1.095343 |
| C9 | C10 | 1.532491 |
| C9 | C11 | 1.516150 |
| C10 | H24 | 1.097164 |
| C10 | H25 | 1.088899 |
| C11 | H27 | 1.095224 |
| C11 | H26 | 1.093656 |
| C11 | C14 | 1.524712 |
| C12 | H29 | 1.090413 |
| C12 | H28 | 1.087638 |
| C13 | C15 | 1.392681 |
| C13 | C16 | 1.391814 |
| C14 | H30 | 1.094629 |
| C14 | C17 | 1.520661 |
| C14 | H31 | 1.094226 |
| C15 | C18 | 1.386789 |
| C16 | H32 | 1.081092 |
| C16 | C19 | 1.384086 |
| C17 | H33 | 1.091634 |
| C17 | H35 | 1.090844 |
| C17 | H34 | 1.091769 |
| C18 | C21 | 1.383386 |
| C18 | H36 | 1.081242 |
| C19 | C21 | 1.382808 |
| C19 | H37 | 1.081058 |
| C20 | H38 | 1.078696 |
| C22 | H39 | 1.079004 |
Solvation input
| CPCM Dielectric | -0.02375348Eh |
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 | -1817.04416083 | Eh |
| Nuclear Repulsion | 2199.43914159 | Eh |
| Electronic Energy | -4016.48330242 | Eh |
| One Electron Energy | -6864.61254087 | Eh |
| Two Electron Energy | 2848.12923845 | Eh |
| Potential Energy | -3628.95198220 | Eh |
| Kinetic Energy | 1811.90782137 | Eh |
| Virial Ratio | 2.00283477 | |
| Dispersion correction | -0.022775459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.15038 | 29.86028 | -2.29010 |
| y | 12.02890 | -11.41375 | 0.61515 |
| z | -13.09235 | 12.11209 | -0.98026 |
| μ [Debye] | 6.52201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04416083 | Eh |
| Final Single Point Energy | -1817.06693629 | |
| CPCM Dielectric | -0.02375348 | Eh |
| Nuclear Repulsion | 2199.43914159 | Eh |
| Dispersion correction | -0.022775459 | Eh |
Report data
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