GENERAL INFO
| Title: | propiconazole_RS_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206820 |
| 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 | 1.732731 |
| Cl2 | C21 | 1.727430 |
| O3 | C9 | 1.421355 |
| O3 | C8 | 1.386966 |
| O4 | C10 | 1.417550 |
| O4 | C8 | 1.401962 |
| N5 | C12 | 1.436816 |
| N5 | C20 | 1.335585 |
| N5 | N6 | 1.335275 |
| N6 | C22 | 1.308136 |
| N7 | C22 | 1.348323 |
| N7 | C20 | 1.310198 |
| C8 | C12 | 1.536849 |
| C8 | C13 | 1.527081 |
| C9 | C10 | 1.521462 |
| C9 | C11 | 1.511920 |
| C9 | H23 | 1.098817 |
| C10 | H24 | 1.095265 |
| C10 | H25 | 1.090735 |
| C11 | C14 | 1.523528 |
| C11 | H26 | 1.095022 |
| C11 | H27 | 1.094507 |
| C12 | H29 | 1.088974 |
| C12 | H28 | 1.088930 |
| C13 | C15 | 1.394839 |
| C13 | C16 | 1.391697 |
| C14 | C17 | 1.520689 |
| C14 | H30 | 1.094077 |
| C14 | H31 | 1.092697 |
| C15 | C18 | 1.386965 |
| C16 | C19 | 1.384509 |
| C16 | H32 | 1.080428 |
| C17 | H34 | 1.091997 |
| C17 | H33 | 1.091899 |
| C17 | H35 | 1.090854 |
| C18 | C21 | 1.383776 |
| C18 | H36 | 1.081194 |
| C19 | C21 | 1.382865 |
| C19 | H37 | 1.081130 |
| C20 | H38 | 1.078501 |
| C22 | H39 | 1.079074 |
Solvation input
| CPCM Dielectric | -0.02264058Eh |
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 | -1817.04545934 | Eh |
| Nuclear Repulsion | 2172.29007388 | Eh |
| Electronic Energy | -3989.33553321 | Eh |
| One Electron Energy | -6809.90238543 | Eh |
| Two Electron Energy | 2820.56685222 | Eh |
| Potential Energy | -3628.96413230 | Eh |
| Kinetic Energy | 1811.91867296 | Eh |
| Virial Ratio | 2.00282948 | |
| Dispersion correction | -0.022114533 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.49325 | 35.26707 | 0.77383 |
| y | -9.59830 | 8.65501 | -0.94329 |
| z | 9.92941 | -9.29411 | 0.63530 |
| μ [Debye] | 3.49643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04545934 | Eh |
| Final Single Point Energy | -1817.06757387 | |
| CPCM Dielectric | -0.02264058 | Eh |
| Nuclear Repulsion | 2172.29007388 | Eh |
| Dispersion correction | -0.022114533 | Eh |
Report data
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