GENERAL INFO
| Title: | propiconazole_RR_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207315 |
| 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 | 1.731533 |
| Cl2 | C21 | 1.727448 |
| O3 | C9 | 1.429834 |
| O3 | C8 | 1.400136 |
| O4 | C10 | 1.413761 |
| O4 | C8 | 1.389953 |
| N5 | C12 | 1.437901 |
| N5 | C20 | 1.335768 |
| N5 | N6 | 1.334289 |
| N6 | C22 | 1.307095 |
| N7 | C22 | 1.348021 |
| N7 | C20 | 1.310745 |
| C8 | C12 | 1.530890 |
| C8 | C13 | 1.529799 |
| C9 | C10 | 1.523805 |
| C9 | C11 | 1.513372 |
| C9 | H23 | 1.096444 |
| C10 | H24 | 1.097534 |
| C10 | H25 | 1.088998 |
| C11 | C14 | 1.523552 |
| C11 | H27 | 1.095428 |
| C11 | H26 | 1.095234 |
| C12 | H29 | 1.089886 |
| C12 | H28 | 1.087614 |
| C13 | C15 | 1.394604 |
| C13 | C16 | 1.391738 |
| C14 | C17 | 1.520632 |
| C14 | H30 | 1.094275 |
| C14 | H31 | 1.093144 |
| C15 | C18 | 1.387217 |
| C16 | C19 | 1.384444 |
| C16 | H32 | 1.080592 |
| C17 | H33 | 1.091924 |
| C17 | H35 | 1.091905 |
| C17 | H34 | 1.090939 |
| C18 | C21 | 1.383424 |
| C18 | H36 | 1.081296 |
| C19 | C21 | 1.383199 |
| C19 | H37 | 1.081101 |
| C20 | H38 | 1.078056 |
| C22 | H39 | 1.079106 |
Solvation input
| CPCM Dielectric | -0.02520819Eh |
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 | -1817.04586643 | Eh |
| Nuclear Repulsion | 2158.91298290 | Eh |
| Electronic Energy | -3975.95884933 | Eh |
| One Electron Energy | -6783.04257683 | Eh |
| Two Electron Energy | 2807.08372750 | Eh |
| Potential Energy | -3628.96732396 | Eh |
| Kinetic Energy | 1811.92145753 | Eh |
| Virial Ratio | 2.00282816 | |
| Dispersion correction | -0.021644627 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.39414 | 31.66278 | -1.73136 |
| y | 19.68210 | -20.89762 | -1.21552 |
| z | 5.92105 | -5.70931 | 0.21174 |
| μ [Debye] | 5.40388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04586643 | Eh |
| Final Single Point Energy | -1817.06751106 | |
| CPCM Dielectric | -0.02520819 | Eh |
| Nuclear Repulsion | 2158.9129829 | Eh |
| Dispersion correction | -0.021644627 | Eh |
Report data
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