GENERAL INFO
| Title: | propiconazole_RR_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434794 |
| 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 | 1.731965 |
| Cl2 | C21 | 1.727882 |
| O3 | C9 | 1.425437 |
| O3 | C8 | 1.397111 |
| O4 | C8 | 1.396686 |
| O4 | C10 | 1.416950 |
| N5 | C12 | 1.438327 |
| N5 | C20 | 1.336333 |
| N5 | N6 | 1.335262 |
| N6 | C22 | 1.308304 |
| N7 | C20 | 1.310784 |
| N7 | C22 | 1.348807 |
| C8 | C13 | 1.526076 |
| C8 | C12 | 1.537886 |
| C9 | H23 | 1.092818 |
| C9 | C10 | 1.521139 |
| C9 | C11 | 1.521653 |
| C10 | H25 | 1.094702 |
| C10 | H24 | 1.091002 |
| C11 | H27 | 1.095274 |
| C11 | H26 | 1.093962 |
| C11 | C14 | 1.524905 |
| C12 | H28 | 1.087952 |
| C12 | H29 | 1.090252 |
| C13 | C15 | 1.393901 |
| C13 | C16 | 1.391757 |
| C14 | H31 | 1.094293 |
| C14 | H30 | 1.094091 |
| C14 | C17 | 1.520612 |
| C15 | C18 | 1.387381 |
| C16 | C19 | 1.384302 |
| C16 | H32 | 1.080472 |
| C17 | H35 | 1.090886 |
| C17 | H34 | 1.091749 |
| C17 | H33 | 1.091597 |
| C18 | H36 | 1.081146 |
| C18 | C21 | 1.383384 |
| C19 | C21 | 1.383184 |
| C19 | H37 | 1.081020 |
| C20 | H38 | 1.078465 |
| C22 | H39 | 1.079102 |
Solvation input
| CPCM Dielectric | -0.02455638Eh |
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 | -1817.04408552 | Eh |
| Nuclear Repulsion | 2160.95284663 | Eh |
| Electronic Energy | -3977.99693214 | Eh |
| One Electron Energy | -6787.24901335 | Eh |
| Two Electron Energy | 2809.25208121 | Eh |
| Potential Energy | -3628.94356127 | Eh |
| Kinetic Energy | 1811.89947575 | Eh |
| Virial Ratio | 2.00283935 | |
| Dispersion correction | -0.021867283 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.66164 | 29.31471 | -1.34693 |
| y | 20.26414 | -21.04158 | -0.77744 |
| z | 6.27701 | -5.30044 | 0.97657 |
| μ [Debye] | 4.66773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04408552 | Eh |
| Final Single Point Energy | -1817.0659528 | |
| CPCM Dielectric | -0.02455638 | Eh |
| Nuclear Repulsion | 2160.95284663 | Eh |
| Dispersion correction | -0.021867283 | Eh |
Report data
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