GENERAL INFO
| Title: | propiconazole_RS_CONF260_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434614 |
| 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 | 1.730870 |
| Cl2 | C21 | 1.727251 |
| O3 | C8 | 1.397668 |
| O3 | C9 | 1.430061 |
| O4 | C8 | 1.387798 |
| O4 | C10 | 1.413833 |
| N5 | C20 | 1.335734 |
| N5 | N6 | 1.334054 |
| N5 | C12 | 1.436225 |
| N6 | C22 | 1.307147 |
| N7 | C22 | 1.348803 |
| N7 | C20 | 1.310457 |
| C8 | C13 | 1.529692 |
| C8 | C12 | 1.530846 |
| C9 | C11 | 1.517698 |
| C9 | C10 | 1.533533 |
| C9 | H23 | 1.094349 |
| C10 | H25 | 1.095329 |
| C10 | H24 | 1.090134 |
| C11 | H27 | 1.094906 |
| C11 | C14 | 1.526069 |
| C11 | H26 | 1.094697 |
| C12 | H28 | 1.089752 |
| C12 | H29 | 1.087781 |
| C13 | C15 | 1.394620 |
| C13 | C16 | 1.391607 |
| C14 | H30 | 1.093162 |
| C14 | H31 | 1.092811 |
| C14 | C17 | 1.522851 |
| C15 | C18 | 1.386924 |
| C16 | C19 | 1.384515 |
| C16 | H32 | 1.080947 |
| C17 | H34 | 1.091653 |
| C17 | H35 | 1.092258 |
| C17 | H33 | 1.090995 |
| C18 | H36 | 1.081300 |
| C18 | C21 | 1.383664 |
| C19 | H37 | 1.081081 |
| C19 | C21 | 1.383326 |
| C20 | H38 | 1.078366 |
| C22 | H39 | 1.079105 |
Solvation input
| CPCM Dielectric | -0.02546800Eh |
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 | -1817.04421557 | Eh |
| Nuclear Repulsion | 2171.32886118 | Eh |
| Electronic Energy | -3988.37307676 | Eh |
| One Electron Energy | -6808.05297061 | Eh |
| Two Electron Energy | 2819.67989386 | Eh |
| Potential Energy | -3628.95814513 | Eh |
| Kinetic Energy | 1811.91392955 | Eh |
| Virial Ratio | 2.00283142 | |
| Dispersion correction | -0.022384584 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.13342 | 35.85561 | 0.72219 |
| y | -21.63045 | 19.65833 | -1.97212 |
| z | 3.77348 | -3.64085 | 0.13263 |
| μ [Debye] | 5.34890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04421557 | Eh |
| Final Single Point Energy | -1817.06660016 | |
| CPCM Dielectric | -0.025468 | Eh |
| Nuclear Repulsion | 2171.32886118 | Eh |
| Dispersion correction | -0.022384584 | Eh |
Report data
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