GENERAL INFO
| Title: | propiconazole_RS_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206809 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732040 |
| Cl2 | C21 | 1.727380 |
| O3 | C9 | 1.424212 |
| O3 | C8 | 1.390555 |
| O4 | C10 | 1.417644 |
| O4 | C8 | 1.402231 |
| N5 | C12 | 1.437615 |
| N5 | C20 | 1.336040 |
| N5 | N6 | 1.334926 |
| N6 | C22 | 1.308184 |
| N7 | C22 | 1.348767 |
| N7 | C20 | 1.310520 |
| C8 | C12 | 1.537678 |
| C8 | C13 | 1.525297 |
| C9 | C10 | 1.517247 |
| C9 | C11 | 1.512222 |
| C9 | H23 | 1.097966 |
| C10 | H24 | 1.096717 |
| C10 | H25 | 1.090380 |
| C11 | C14 | 1.525983 |
| C11 | H27 | 1.095013 |
| C11 | H26 | 1.093739 |
| C12 | H28 | 1.089358 |
| C12 | H29 | 1.088593 |
| C13 | C15 | 1.394203 |
| C13 | C16 | 1.391101 |
| C14 | C17 | 1.521642 |
| C14 | H30 | 1.093352 |
| C14 | H31 | 1.092725 |
| C15 | C18 | 1.386661 |
| C16 | C19 | 1.384578 |
| C16 | H32 | 1.080831 |
| C17 | H35 | 1.092138 |
| C17 | H34 | 1.091410 |
| C17 | H33 | 1.090958 |
| C18 | C21 | 1.383823 |
| C18 | H36 | 1.081173 |
| C19 | C21 | 1.383105 |
| C19 | H37 | 1.081023 |
| C20 | H38 | 1.078775 |
| C22 | H39 | 1.079075 |
Solvation input
| CPCM Dielectric | -0.02253447Eh |
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 | -1817.04424738 | Eh |
| Nuclear Repulsion | 2167.59718588 | Eh |
| Electronic Energy | -3984.64143326 | Eh |
| One Electron Energy | -6800.54701750 | Eh |
| Two Electron Energy | 2815.90558425 | Eh |
| Potential Energy | -3628.95828510 | Eh |
| Kinetic Energy | 1811.91403773 | Eh |
| Virial Ratio | 2.00283138 | |
| Dispersion correction | -0.022189125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.49052 | 34.95172 | 0.46120 |
| y | -20.66359 | 19.47707 | -1.18652 |
| z | 2.49753 | -2.14037 | 0.35716 |
| μ [Debye] | 3.36065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04424738 | Eh |
| Final Single Point Energy | -1817.0664365 | |
| CPCM Dielectric | -0.02253447 | Eh |
| Nuclear Repulsion | 2167.59718588 | Eh |
| Dispersion correction | -0.022189125 | Eh |
Report data
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