GENERAL INFO
| Title: | propiconazole_RS_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434613 |
| 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 | 1.731629 |
| Cl2 | C21 | 1.728407 |
| O3 | C9 | 1.424841 |
| O3 | C8 | 1.391667 |
| O4 | C8 | 1.399560 |
| O4 | C10 | 1.419950 |
| N5 | N6 | 1.334827 |
| N5 | C12 | 1.440063 |
| N5 | C20 | 1.336030 |
| N6 | C22 | 1.307349 |
| N7 | C20 | 1.310898 |
| N7 | C22 | 1.348136 |
| C8 | C13 | 1.528655 |
| C8 | C12 | 1.534042 |
| C9 | C10 | 1.526832 |
| C9 | C11 | 1.512663 |
| C9 | H23 | 1.098237 |
| C10 | H24 | 1.095066 |
| C10 | H25 | 1.091209 |
| C11 | H27 | 1.094875 |
| C11 | H26 | 1.093884 |
| C11 | C14 | 1.524684 |
| C12 | H29 | 1.090391 |
| C12 | H28 | 1.087239 |
| C13 | C16 | 1.391283 |
| C13 | C15 | 1.392917 |
| C14 | C17 | 1.520568 |
| C14 | H30 | 1.094330 |
| C14 | H31 | 1.093938 |
| C15 | C18 | 1.386456 |
| C16 | C19 | 1.384387 |
| C16 | H32 | 1.080986 |
| C17 | H33 | 1.091710 |
| C17 | H35 | 1.090670 |
| C17 | H34 | 1.091710 |
| C18 | H36 | 1.081112 |
| C18 | C21 | 1.383522 |
| C19 | C21 | 1.382788 |
| C19 | H37 | 1.081049 |
| C20 | H38 | 1.078534 |
| C22 | H39 | 1.079035 |
Solvation input
| CPCM Dielectric | -0.02393504Eh |
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 | -1817.04478020 | Eh |
| Nuclear Repulsion | 2173.85336654 | Eh |
| Electronic Energy | -3990.89814674 | Eh |
| One Electron Energy | -6813.34424654 | Eh |
| Two Electron Energy | 2822.44609980 | Eh |
| Potential Energy | -3628.95626250 | Eh |
| Kinetic Energy | 1811.91148231 | Eh |
| Virial Ratio | 2.00283308 | |
| Dispersion correction | -0.021842382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.23946 | 35.87434 | -1.36511 |
| y | -25.39060 | 23.60281 | -1.78779 |
| z | 11.91696 | -10.47648 | 1.44047 |
| μ [Debye] | 6.78936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0447802 | Eh |
| Final Single Point Energy | -1817.06662258 | |
| CPCM Dielectric | -0.02393504 | Eh |
| Nuclear Repulsion | 2173.85336654 | Eh |
| Dispersion correction | -0.021842382 | Eh |
Report data
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