GENERAL INFO
| Title: | propiconazole_RS_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206715 |
| 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 | 1.729652 |
| Cl2 | C21 | 1.728346 |
| O3 | C9 | 1.430456 |
| O3 | C8 | 1.400334 |
| O4 | C10 | 1.415613 |
| O4 | C8 | 1.387004 |
| N5 | C12 | 1.437580 |
| N5 | C20 | 1.335621 |
| N5 | N6 | 1.334854 |
| N6 | C22 | 1.307769 |
| N7 | C22 | 1.347811 |
| N7 | C20 | 1.309667 |
| C8 | C13 | 1.532112 |
| C8 | C12 | 1.531763 |
| C9 | C10 | 1.533996 |
| C9 | C11 | 1.517803 |
| C9 | H23 | 1.094985 |
| C10 | H25 | 1.095266 |
| C10 | H24 | 1.090066 |
| C11 | C14 | 1.523554 |
| C11 | H27 | 1.095703 |
| C11 | H26 | 1.094278 |
| C12 | H28 | 1.090348 |
| C12 | H29 | 1.089065 |
| C13 | C15 | 1.393729 |
| C13 | C16 | 1.393693 |
| C14 | C17 | 1.520892 |
| C14 | H30 | 1.094341 |
| C14 | H31 | 1.094212 |
| C15 | C18 | 1.388870 |
| C16 | C19 | 1.383123 |
| C16 | H32 | 1.081082 |
| C17 | H33 | 1.091803 |
| C17 | H35 | 1.091744 |
| C17 | H34 | 1.090798 |
| C18 | C21 | 1.382047 |
| C18 | H36 | 1.081102 |
| C19 | C21 | 1.383585 |
| C19 | H37 | 1.081026 |
| C20 | H38 | 1.078561 |
| C22 | H39 | 1.079049 |
Solvation input
| CPCM Dielectric | -0.02485842Eh |
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 | -1817.04248793 | Eh |
| Nuclear Repulsion | 2183.75527038 | Eh |
| Electronic Energy | -4000.79775830 | Eh |
| One Electron Energy | -6833.40561323 | Eh |
| Two Electron Energy | 2832.60785493 | Eh |
| Potential Energy | -3628.95604549 | Eh |
| Kinetic Energy | 1811.91355756 | Eh |
| Virial Ratio | 2.00283067 | |
| Dispersion correction | -0.022043559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.28240 | 34.20409 | -1.07832 |
| y | -28.60394 | 26.10168 | -2.50225 |
| z | 10.76931 | -10.00955 | 0.75977 |
| μ [Debye] | 7.18986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04248793 | Eh |
| Final Single Point Energy | -1817.06453148 | |
| CPCM Dielectric | -0.02485842 | Eh |
| Nuclear Repulsion | 2183.75527038 | Eh |
| Dispersion correction | -0.022043559 | Eh |
Report data
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