GENERAL INFO
| Title: | propiconazole_RR_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434813 |
| 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 | 1.731738 |
| Cl2 | C21 | 1.728168 |
| O3 | C9 | 1.427761 |
| O3 | C8 | 1.392919 |
| O4 | C10 | 1.417769 |
| O4 | C8 | 1.396289 |
| N5 | C20 | 1.336366 |
| N5 | N6 | 1.334953 |
| N5 | C12 | 1.439593 |
| N6 | C22 | 1.307350 |
| N7 | C22 | 1.348446 |
| N7 | C20 | 1.310590 |
| C8 | C12 | 1.532200 |
| C8 | C13 | 1.529304 |
| C9 | H23 | 1.093048 |
| C9 | C10 | 1.536964 |
| C9 | C11 | 1.517718 |
| C10 | H24 | 1.096037 |
| C10 | H25 | 1.089452 |
| C11 | C14 | 1.524892 |
| C11 | H26 | 1.094678 |
| C11 | H27 | 1.095765 |
| C12 | H29 | 1.090359 |
| C12 | H28 | 1.087314 |
| C13 | C15 | 1.393060 |
| C13 | C16 | 1.391048 |
| C14 | H30 | 1.092122 |
| C14 | C17 | 1.522004 |
| C14 | H31 | 1.092848 |
| C15 | C18 | 1.386214 |
| C16 | H32 | 1.081071 |
| C16 | C19 | 1.384444 |
| C17 | H35 | 1.092145 |
| C17 | H33 | 1.090891 |
| C17 | H34 | 1.091034 |
| C18 | C21 | 1.383616 |
| C18 | H36 | 1.081159 |
| C19 | C21 | 1.382732 |
| C19 | H37 | 1.081022 |
| C20 | H38 | 1.078572 |
| C22 | H39 | 1.079007 |
Solvation input
| CPCM Dielectric | -0.02338605Eh |
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 | -1817.04272617 | Eh |
| Nuclear Repulsion | 2223.77363284 | Eh |
| Electronic Energy | -4040.81635901 | Eh |
| One Electron Energy | -6913.32802556 | Eh |
| Two Electron Energy | 2872.51166656 | Eh |
| Potential Energy | -3628.95630666 | Eh |
| Kinetic Energy | 1811.91358049 | Eh |
| Virial Ratio | 2.00283079 | |
| Dispersion correction | -0.023776578 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.13189 | 27.04001 | -2.09188 |
| y | 13.66985 | -13.21402 | 0.45583 |
| z | -8.57671 | 7.39713 | -1.17958 |
| μ [Debye] | 6.21320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04272617 | Eh |
| Final Single Point Energy | -1817.06650274 | |
| CPCM Dielectric | -0.02338605 | Eh |
| Nuclear Repulsion | 2223.77363284 | Eh |
| Dispersion correction | -0.023776578 | Eh |
Report data
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