GENERAL INFO
| Title: | propiconazole_RR_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207248 |
| 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 | 1.731086 |
| Cl2 | C21 | 1.727190 |
| O3 | C9 | 1.423063 |
| O3 | C8 | 1.389194 |
| O4 | C10 | 1.417178 |
| O4 | C8 | 1.396230 |
| N5 | C12 | 1.437099 |
| N5 | C20 | 1.336138 |
| N5 | N6 | 1.334451 |
| N6 | C22 | 1.306804 |
| N7 | C22 | 1.348734 |
| N7 | C20 | 1.310223 |
| C8 | C12 | 1.531768 |
| C8 | C13 | 1.529277 |
| C9 | C10 | 1.536881 |
| C9 | C11 | 1.519273 |
| C9 | H23 | 1.093501 |
| C10 | H24 | 1.095008 |
| C10 | H25 | 1.090495 |
| C11 | C14 | 1.522292 |
| C11 | H27 | 1.095578 |
| C11 | H26 | 1.095375 |
| C12 | H28 | 1.089913 |
| C12 | H29 | 1.087122 |
| C13 | C15 | 1.394550 |
| C13 | C16 | 1.391494 |
| C14 | C17 | 1.520662 |
| C14 | H30 | 1.094517 |
| C14 | H31 | 1.092026 |
| C15 | C18 | 1.386549 |
| C16 | C19 | 1.384561 |
| C16 | H32 | 1.080964 |
| C17 | H35 | 1.092057 |
| C17 | H34 | 1.091872 |
| C17 | H33 | 1.090957 |
| C18 | C21 | 1.383871 |
| C18 | H36 | 1.081215 |
| C19 | C21 | 1.383172 |
| C19 | H37 | 1.081093 |
| C20 | H38 | 1.078293 |
| C22 | H39 | 1.079100 |
Solvation input
| CPCM Dielectric | -0.02512849Eh |
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 | -1817.04419362 | Eh |
| Nuclear Repulsion | 2194.20036004 | Eh |
| Electronic Energy | -4011.24455365 | Eh |
| One Electron Energy | -6853.81823695 | Eh |
| Two Electron Energy | 2842.57368330 | Eh |
| Potential Energy | -3628.96803614 | Eh |
| Kinetic Energy | 1811.92384252 | Eh |
| Virial Ratio | 2.00282592 | |
| Dispersion correction | -0.022762339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.20792 | 19.64756 | -0.56035 |
| y | 16.42724 | -17.46213 | -1.03488 |
| z | -5.76586 | 4.01596 | -1.74990 |
| μ [Debye] | 5.36021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04419362 | Eh |
| Final Single Point Energy | -1817.06695595 | |
| CPCM Dielectric | -0.02512849 | Eh |
| Nuclear Repulsion | 2194.20036004 | Eh |
| Dispersion correction | -0.022762339 | Eh |
Report data
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