GENERAL INFO
| Title: | propiconazole_RR_CONF148_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207305 |
| 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 | 1.731177 |
| Cl2 | C21 | 1.727877 |
| O3 | C9 | 1.424898 |
| O3 | C8 | 1.396263 |
| O4 | C10 | 1.416000 |
| O4 | C8 | 1.396310 |
| N5 | C12 | 1.438333 |
| N5 | C20 | 1.336442 |
| N5 | N6 | 1.335021 |
| N6 | C22 | 1.307586 |
| N7 | C22 | 1.348544 |
| N7 | C20 | 1.310926 |
| C8 | C12 | 1.534044 |
| C8 | C13 | 1.527635 |
| C9 | C10 | 1.521071 |
| C9 | C11 | 1.514167 |
| C9 | H23 | 1.097866 |
| C10 | H24 | 1.097906 |
| C10 | H25 | 1.088968 |
| C11 | C14 | 1.524998 |
| C11 | H27 | 1.095041 |
| C11 | H26 | 1.093769 |
| C12 | H28 | 1.090200 |
| C12 | H29 | 1.087402 |
| C13 | C15 | 1.394237 |
| C13 | C16 | 1.391361 |
| C14 | C17 | 1.520609 |
| C14 | H30 | 1.094634 |
| C14 | H31 | 1.094183 |
| C15 | C18 | 1.386841 |
| C16 | C19 | 1.384799 |
| C16 | H32 | 1.080973 |
| C17 | H34 | 1.091694 |
| C17 | H33 | 1.091650 |
| C17 | H35 | 1.090745 |
| C18 | C21 | 1.383700 |
| C18 | H36 | 1.081138 |
| C19 | C21 | 1.383074 |
| C19 | H37 | 1.080993 |
| C20 | H38 | 1.078321 |
| C22 | H39 | 1.078976 |
Solvation input
| CPCM Dielectric | -0.02468140Eh |
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 | -1817.04581592 | Eh |
| Nuclear Repulsion | 2153.15078599 | Eh |
| Electronic Energy | -3970.19660191 | Eh |
| One Electron Energy | -6771.73615467 | Eh |
| Two Electron Energy | 2801.53955276 | Eh |
| Potential Energy | -3628.95169739 | Eh |
| Kinetic Energy | 1811.90588147 | Eh |
| Virial Ratio | 2.00283676 | |
| Dispersion correction | -0.021225529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.32642 | 27.72208 | -0.60434 |
| y | 23.58996 | -24.36339 | -0.77342 |
| z | -8.14907 | 6.42430 | -1.72477 |
| μ [Debye] | 5.04419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04581592 | Eh |
| Final Single Point Energy | -1817.06704145 | |
| CPCM Dielectric | -0.0246814 | Eh |
| Nuclear Repulsion | 2153.15078599 | Eh |
| Dispersion correction | -0.021225529 | Eh |
Report data
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