GENERAL INFO
| Title: | propiconazole_RS_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434598 |
| 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 | 1.731433 |
| Cl2 | C21 | 1.728459 |
| O3 | C8 | 1.397598 |
| O3 | C9 | 1.429485 |
| O4 | C10 | 1.418781 |
| O4 | C8 | 1.394284 |
| N5 | N6 | 1.334556 |
| N5 | C20 | 1.335968 |
| N5 | C12 | 1.439745 |
| N6 | C22 | 1.307354 |
| N7 | C22 | 1.348066 |
| N7 | C20 | 1.310929 |
| C8 | C13 | 1.528922 |
| C8 | C12 | 1.533743 |
| C9 | C10 | 1.526501 |
| C9 | C11 | 1.520829 |
| C9 | H23 | 1.093078 |
| C10 | H24 | 1.089889 |
| C10 | H25 | 1.095240 |
| C11 | H26 | 1.094371 |
| C11 | C14 | 1.526950 |
| C11 | H27 | 1.094977 |
| C12 | H28 | 1.090422 |
| C12 | H29 | 1.087266 |
| C13 | C16 | 1.391559 |
| C13 | C15 | 1.392585 |
| C14 | C17 | 1.522355 |
| C14 | H31 | 1.094569 |
| C14 | H30 | 1.092460 |
| C15 | C18 | 1.386642 |
| C16 | H32 | 1.080979 |
| C16 | C19 | 1.384096 |
| C17 | H34 | 1.091137 |
| C17 | H35 | 1.090952 |
| C17 | H33 | 1.091824 |
| C18 | H36 | 1.081047 |
| C18 | C21 | 1.383461 |
| C19 | H37 | 1.081059 |
| C19 | C21 | 1.382846 |
| C20 | H38 | 1.078595 |
| C22 | H39 | 1.078818 |
Solvation input
| CPCM Dielectric | -0.02409690Eh |
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 | -1817.04256753 | Eh |
| Nuclear Repulsion | 2182.27309554 | Eh |
| Electronic Energy | -3999.31566307 | Eh |
| One Electron Energy | -6830.27915017 | Eh |
| Two Electron Energy | 2830.96348710 | Eh |
| Potential Energy | -3628.95270248 | Eh |
| Kinetic Energy | 1811.91013496 | Eh |
| Virial Ratio | 2.00283261 | |
| Dispersion correction | -0.022265441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.10585 | 32.70091 | -1.40494 |
| y | -19.96987 | 18.33038 | -1.63949 |
| z | 18.93899 | -17.36321 | 1.57577 |
| μ [Debye] | 6.79417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04256753 | Eh |
| Final Single Point Energy | -1817.06483297 | |
| CPCM Dielectric | -0.0240969 | Eh |
| Nuclear Repulsion | 2182.27309554 | Eh |
| Dispersion correction | -0.022265441 | Eh |
Report data
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