GENERAL INFO
| Title: | propiconazole_RR_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207225 |
| 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 | 1.731925 |
| Cl2 | C21 | 1.727655 |
| O3 | C9 | 1.426560 |
| O3 | C8 | 1.396642 |
| O4 | C10 | 1.415811 |
| O4 | C8 | 1.391509 |
| N5 | C12 | 1.438098 |
| N5 | C20 | 1.335905 |
| N5 | N6 | 1.334567 |
| N6 | C22 | 1.307276 |
| N7 | C22 | 1.348106 |
| N7 | C20 | 1.310857 |
| C8 | C12 | 1.530744 |
| C8 | C13 | 1.529344 |
| C9 | C10 | 1.527852 |
| C9 | C11 | 1.515233 |
| C9 | H23 | 1.096264 |
| C10 | H24 | 1.097859 |
| C10 | H25 | 1.089027 |
| C11 | C14 | 1.524626 |
| C11 | H27 | 1.095194 |
| C11 | H26 | 1.093831 |
| C12 | H29 | 1.089068 |
| C12 | H28 | 1.088851 |
| C13 | C15 | 1.393958 |
| C13 | C16 | 1.391862 |
| C14 | C17 | 1.520556 |
| C14 | H30 | 1.094760 |
| C14 | H31 | 1.094250 |
| C15 | C18 | 1.387262 |
| C16 | C19 | 1.384202 |
| C16 | H32 | 1.081223 |
| C17 | H34 | 1.091796 |
| C17 | H33 | 1.091702 |
| C17 | H35 | 1.090771 |
| C18 | C21 | 1.383533 |
| C18 | H36 | 1.081189 |
| C19 | C21 | 1.383397 |
| C19 | H37 | 1.080981 |
| C20 | H38 | 1.078567 |
| C22 | H39 | 1.079086 |
Solvation input
| CPCM Dielectric | -0.02376001Eh |
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 | -1817.04560053 | Eh |
| Nuclear Repulsion | 2156.51421468 | Eh |
| Electronic Energy | -3973.55981520 | Eh |
| One Electron Energy | -6778.15176235 | Eh |
| Two Electron Energy | 2804.59194715 | Eh |
| Potential Energy | -3628.95854746 | Eh |
| Kinetic Energy | 1811.91294693 | Eh |
| Virial Ratio | 2.00283273 | |
| Dispersion correction | -0.021375065 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.63270 | 25.57248 | -1.06022 |
| y | 20.68956 | -21.83893 | -1.14936 |
| z | -9.18611 | 8.54020 | -0.64591 |
| μ [Debye] | 4.30030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04560053 | Eh |
| Final Single Point Energy | -1817.06697559 | |
| CPCM Dielectric | -0.02376001 | Eh |
| Nuclear Repulsion | 2156.51421468 | Eh |
| Dispersion correction | -0.021375065 | Eh |
Report data
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