GENERAL INFO
| Title: | propiconazole_RS_CONF210_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434620 |
| 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 | 1.731650 |
| Cl2 | C21 | 1.727268 |
| O3 | C8 | 1.390628 |
| O3 | C9 | 1.424768 |
| O4 | C8 | 1.392057 |
| O4 | C10 | 1.416198 |
| N5 | C20 | 1.335619 |
| N5 | N6 | 1.334568 |
| N5 | C12 | 1.436588 |
| N6 | C22 | 1.307505 |
| N7 | C22 | 1.348523 |
| N7 | C20 | 1.310323 |
| C8 | C13 | 1.529307 |
| C8 | C12 | 1.531879 |
| C9 | C11 | 1.517046 |
| C9 | C10 | 1.534734 |
| C9 | H23 | 1.094526 |
| C10 | H25 | 1.094617 |
| C10 | H24 | 1.090618 |
| C11 | H27 | 1.094955 |
| C11 | C14 | 1.525487 |
| C11 | H26 | 1.094852 |
| C12 | H28 | 1.088930 |
| C12 | H29 | 1.088880 |
| C13 | C16 | 1.391977 |
| C13 | C15 | 1.394254 |
| C14 | H31 | 1.092796 |
| C14 | H30 | 1.092707 |
| C14 | C17 | 1.522505 |
| C15 | C18 | 1.387387 |
| C16 | C19 | 1.384146 |
| C16 | H32 | 1.081299 |
| C17 | H33 | 1.092147 |
| C17 | H35 | 1.091262 |
| C17 | H34 | 1.090938 |
| C18 | H36 | 1.081254 |
| C18 | C21 | 1.383570 |
| C19 | H37 | 1.081114 |
| C19 | C21 | 1.383407 |
| C20 | H38 | 1.078305 |
| C22 | H39 | 1.079084 |
Solvation input
| CPCM Dielectric | -0.02347633Eh |
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 | -1817.04344171 | Eh |
| Nuclear Repulsion | 2182.46281327 | Eh |
| Electronic Energy | -3999.50625499 | Eh |
| One Electron Energy | -6830.19452162 | Eh |
| Two Electron Energy | 2830.68826664 | Eh |
| Potential Energy | -3628.96121142 | Eh |
| Kinetic Energy | 1811.91776971 | Eh |
| Virial Ratio | 2.00282887 | |
| Dispersion correction | -0.022647544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.91132 | 32.88189 | 0.97057 |
| y | -9.44140 | 8.49268 | -0.94872 |
| z | 11.37381 | -10.59230 | 0.78151 |
| μ [Debye] | 3.98083 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04344171 | Eh |
| Final Single Point Energy | -1817.06608925 | |
| CPCM Dielectric | -0.02347633 | Eh |
| Nuclear Repulsion | 2182.46281327 | Eh |
| Dispersion correction | -0.022647544 | Eh |
Report data
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