GENERAL INFO
| Title: | propiconazole_RS_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206768 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732484 |
| Cl2 | C21 | 1.728522 |
| O3 | C9 | 1.423163 |
| O3 | C8 | 1.386721 |
| O4 | C10 | 1.421785 |
| O4 | C8 | 1.401479 |
| N5 | C12 | 1.439721 |
| N5 | C20 | 1.335534 |
| N5 | N6 | 1.335023 |
| N6 | C22 | 1.307458 |
| N7 | C22 | 1.347958 |
| N7 | C20 | 1.311185 |
| C8 | C12 | 1.531978 |
| C8 | C13 | 1.530229 |
| C9 | C10 | 1.532961 |
| C9 | C11 | 1.512958 |
| C9 | H23 | 1.098334 |
| C10 | H24 | 1.093555 |
| C10 | H25 | 1.092281 |
| C11 | C14 | 1.526217 |
| C11 | H26 | 1.095131 |
| C11 | H27 | 1.094489 |
| C12 | H28 | 1.090359 |
| C12 | H29 | 1.087164 |
| C13 | C15 | 1.393155 |
| C13 | C16 | 1.391226 |
| C14 | C17 | 1.522346 |
| C14 | H31 | 1.094404 |
| C14 | H30 | 1.093033 |
| C15 | C18 | 1.386027 |
| C16 | C19 | 1.384748 |
| C16 | H32 | 1.080662 |
| C17 | H35 | 1.092037 |
| C17 | H34 | 1.091456 |
| C17 | H33 | 1.088942 |
| C18 | C21 | 1.383695 |
| C18 | H36 | 1.081104 |
| C19 | C21 | 1.382452 |
| C19 | H37 | 1.081044 |
| C20 | H38 | 1.078655 |
| C22 | H39 | 1.079201 |
Solvation input
| CPCM Dielectric | -0.02260727Eh |
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 | -1817.04248211 | Eh |
| Nuclear Repulsion | 2212.80844048 | Eh |
| Electronic Energy | -4029.85092258 | Eh |
| One Electron Energy | -6891.39862961 | Eh |
| Two Electron Energy | 2861.54770703 | Eh |
| Potential Energy | -3628.95848119 | Eh |
| Kinetic Energy | 1811.91599909 | Eh |
| Virial Ratio | 2.00282932 | |
| Dispersion correction | -0.023193246 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.41369 | 25.41464 | -0.99906 |
| y | -16.37331 | 15.02119 | -1.35212 |
| z | 17.92908 | -15.98113 | 1.94794 |
| μ [Debye] | 6.54029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04248211 | Eh |
| Final Single Point Energy | -1817.06567535 | |
| CPCM Dielectric | -0.02260727 | Eh |
| Nuclear Repulsion | 2212.80844048 | Eh |
| Dispersion correction | -0.023193246 | Eh |
Report data
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