GENERAL INFO
| Title: | propiconazole_RS_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434649 |
| 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 | 1.731011 |
| Cl2 | C21 | 1.727696 |
| O3 | C8 | 1.394321 |
| O3 | C9 | 1.427032 |
| O4 | C8 | 1.393513 |
| O4 | C10 | 1.417333 |
| N5 | N6 | 1.334400 |
| N5 | C20 | 1.336256 |
| N5 | C12 | 1.437306 |
| N6 | C22 | 1.307737 |
| N7 | C20 | 1.310903 |
| N7 | C22 | 1.348783 |
| C8 | C13 | 1.529600 |
| C8 | C12 | 1.532785 |
| C9 | H23 | 1.094465 |
| C9 | C11 | 1.519426 |
| C9 | C10 | 1.525604 |
| C10 | H25 | 1.095369 |
| C10 | H24 | 1.089770 |
| C11 | H27 | 1.094947 |
| C11 | H26 | 1.093646 |
| C11 | C14 | 1.523605 |
| C12 | H28 | 1.087875 |
| C12 | H29 | 1.090391 |
| C13 | C16 | 1.391934 |
| C13 | C15 | 1.393944 |
| C14 | C17 | 1.521048 |
| C14 | H30 | 1.094511 |
| C14 | H31 | 1.094241 |
| C15 | C18 | 1.387387 |
| C16 | C19 | 1.384325 |
| C16 | H32 | 1.081117 |
| C17 | H33 | 1.091828 |
| C17 | H35 | 1.090779 |
| C17 | H34 | 1.091820 |
| C18 | H36 | 1.081166 |
| C18 | C21 | 1.383487 |
| C19 | H37 | 1.081026 |
| C19 | C21 | 1.383321 |
| C20 | H38 | 1.078388 |
| C22 | H39 | 1.079042 |
Solvation input
| CPCM Dielectric | -0.02475571Eh |
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 | -1817.04479126 | Eh |
| Nuclear Repulsion | 2162.28137584 | Eh |
| Electronic Energy | -3979.32616710 | Eh |
| One Electron Energy | -6790.08458559 | Eh |
| Two Electron Energy | 2810.75841850 | Eh |
| Potential Energy | -3628.95030367 | Eh |
| Kinetic Energy | 1811.90551241 | Eh |
| Virial Ratio | 2.00283639 | |
| Dispersion correction | -0.022116925 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.39521 | 40.28332 | 0.88811 |
| y | -11.35267 | 10.70408 | -0.64859 |
| z | 13.33234 | -11.69046 | 1.64189 |
| μ [Debye] | 5.02299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04479126 | Eh |
| Final Single Point Energy | -1817.06690819 | |
| CPCM Dielectric | -0.02475571 | Eh |
| Nuclear Repulsion | 2162.28137584 | Eh |
| Dispersion correction | -0.022116925 | Eh |
Report data
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