GENERAL INFO
| Title: | propiconazole_RS_CONF223_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434617 |
| 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 | 1.731183 |
| Cl2 | C21 | 1.727705 |
| O3 | C8 | 1.393895 |
| O3 | C9 | 1.427308 |
| O4 | C8 | 1.393749 |
| O4 | C10 | 1.417390 |
| N5 | N6 | 1.334157 |
| N5 | C20 | 1.335711 |
| N5 | C12 | 1.437270 |
| N6 | C22 | 1.307656 |
| N7 | C20 | 1.310838 |
| N7 | C22 | 1.348017 |
| C8 | C13 | 1.529861 |
| C8 | C12 | 1.532593 |
| C9 | H23 | 1.093147 |
| C9 | C11 | 1.520875 |
| C9 | C10 | 1.526164 |
| C10 | H25 | 1.095080 |
| C10 | H24 | 1.089819 |
| C11 | H27 | 1.094222 |
| C11 | H26 | 1.093519 |
| C11 | C14 | 1.527190 |
| C12 | H28 | 1.087405 |
| C12 | H29 | 1.089737 |
| C13 | C16 | 1.392009 |
| C13 | C15 | 1.393928 |
| C14 | H31 | 1.094818 |
| C14 | H30 | 1.092418 |
| C14 | C17 | 1.522709 |
| C15 | C18 | 1.387327 |
| C16 | C19 | 1.384363 |
| C16 | H32 | 1.081149 |
| C17 | H33 | 1.091152 |
| C17 | H35 | 1.091757 |
| C17 | H34 | 1.090929 |
| C18 | H36 | 1.081197 |
| C18 | C21 | 1.383484 |
| C19 | H37 | 1.081056 |
| C19 | C21 | 1.383281 |
| C20 | H38 | 1.077922 |
| C22 | H39 | 1.078972 |
Solvation input
| CPCM Dielectric | -0.02483824Eh |
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 | -1817.04329217 | Eh |
| Nuclear Repulsion | 2165.58138435 | Eh |
| Electronic Energy | -3982.62467651 | Eh |
| One Electron Energy | -6796.64726570 | Eh |
| Two Electron Energy | 2814.02258919 | Eh |
| Potential Energy | -3628.95449485 | Eh |
| Kinetic Energy | 1811.91120268 | Eh |
| Virial Ratio | 2.00283242 | |
| Dispersion correction | -0.022189459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.89575 | 36.75577 | 0.86003 |
| y | -12.61145 | 11.96809 | -0.64336 |
| z | 13.35778 | -11.69328 | 1.66451 |
| μ [Debye] | 5.03516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04329217 | Eh |
| Final Single Point Energy | -1817.06548162 | |
| CPCM Dielectric | -0.02483824 | Eh |
| Nuclear Repulsion | 2165.58138435 | Eh |
| Dispersion correction | -0.022189459 | Eh |
Report data
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