GENERAL INFO
| Title: | propiconazole_RR_CONF212_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434830 |
| 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 | 1.731242 |
| Cl2 | C21 | 1.727864 |
| O3 | C9 | 1.425684 |
| O3 | C8 | 1.395063 |
| O4 | C8 | 1.396520 |
| O4 | C10 | 1.416598 |
| N5 | C12 | 1.438286 |
| N5 | N6 | 1.334874 |
| N5 | C20 | 1.336048 |
| N6 | C22 | 1.307860 |
| N7 | C20 | 1.310546 |
| N7 | C22 | 1.348641 |
| C8 | C12 | 1.535812 |
| C8 | C13 | 1.526626 |
| C9 | H23 | 1.098821 |
| C9 | C11 | 1.518290 |
| C9 | C10 | 1.521297 |
| C10 | H24 | 1.096952 |
| C10 | H25 | 1.088590 |
| C11 | H26 | 1.092825 |
| C11 | H27 | 1.094834 |
| C11 | C14 | 1.525357 |
| C12 | H29 | 1.087569 |
| C12 | H28 | 1.090241 |
| C13 | C15 | 1.394161 |
| C13 | C16 | 1.391239 |
| C14 | H30 | 1.093867 |
| C14 | H31 | 1.092626 |
| C14 | C17 | 1.521870 |
| C15 | C18 | 1.386879 |
| C16 | H32 | 1.080800 |
| C16 | C19 | 1.384772 |
| C17 | H34 | 1.091065 |
| C17 | H33 | 1.091188 |
| C17 | H35 | 1.091861 |
| C18 | C21 | 1.383712 |
| C18 | H36 | 1.081196 |
| C19 | C21 | 1.383007 |
| C19 | H37 | 1.081017 |
| C20 | H38 | 1.078385 |
| C22 | H39 | 1.079130 |
Solvation input
| CPCM Dielectric | -0.02404209Eh |
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 | -1817.04328200 | Eh |
| Nuclear Repulsion | 2162.13870842 | Eh |
| Electronic Energy | -3979.18199042 | Eh |
| One Electron Energy | -6789.74114704 | Eh |
| Two Electron Energy | 2810.55915663 | Eh |
| Potential Energy | -3628.95332127 | Eh |
| Kinetic Energy | 1811.91003927 | Eh |
| Virial Ratio | 2.00283306 | |
| Dispersion correction | -0.021754971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.63008 | 26.09101 | -0.53907 |
| y | 27.31498 | -28.00274 | -0.68776 |
| z | -10.00782 | 8.50108 | -1.50674 |
| μ [Debye] | 4.42731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.043282 | Eh |
| Final Single Point Energy | -1817.06503697 | |
| CPCM Dielectric | -0.02404209 | Eh |
| Nuclear Repulsion | 2162.13870842 | Eh |
| Dispersion correction | -0.021754971 | Eh |
Report data
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