GENERAL INFO
| Title: | propiconazole_RS_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434584 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730681 |
| Cl2 | C21 | 1.727571 |
| O3 | C9 | 1.424995 |
| O3 | C8 | 1.393806 |
| O4 | C8 | 1.399061 |
| O4 | C10 | 1.415478 |
| N5 | C20 | 1.336166 |
| N5 | N6 | 1.335131 |
| N5 | C12 | 1.437231 |
| N6 | C22 | 1.308480 |
| N7 | C22 | 1.348885 |
| N7 | C20 | 1.310706 |
| C8 | C13 | 1.525753 |
| C8 | C12 | 1.537969 |
| C9 | H23 | 1.098215 |
| C9 | C11 | 1.513245 |
| C9 | C10 | 1.519639 |
| C10 | H24 | 1.096874 |
| C10 | H25 | 1.090325 |
| C11 | H27 | 1.095126 |
| C11 | H26 | 1.093986 |
| C11 | C14 | 1.524535 |
| C12 | H28 | 1.090412 |
| C12 | H29 | 1.087844 |
| C13 | C15 | 1.394155 |
| C13 | C16 | 1.391415 |
| C14 | C17 | 1.520722 |
| C14 | H31 | 1.093912 |
| C14 | H30 | 1.094414 |
| C15 | C18 | 1.387024 |
| C16 | C19 | 1.384549 |
| C16 | H32 | 1.080810 |
| C17 | H35 | 1.090657 |
| C17 | H33 | 1.091697 |
| C17 | H34 | 1.091735 |
| C18 | H36 | 1.081203 |
| C18 | C21 | 1.383528 |
| C19 | H37 | 1.080988 |
| C19 | C21 | 1.383262 |
| C20 | H38 | 1.078604 |
| C22 | H39 | 1.079113 |
Solvation input
| CPCM Dielectric | -0.02414180Eh |
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 | -1817.04525644 | Eh |
| Nuclear Repulsion | 2149.47863359 | Eh |
| Electronic Energy | -3966.52389003 | Eh |
| One Electron Energy | -6764.37887394 | Eh |
| Two Electron Energy | 2797.85498391 | Eh |
| Potential Energy | -3628.95086678 | Eh |
| Kinetic Energy | 1811.90561034 | Eh |
| Virial Ratio | 2.00283660 | |
| Dispersion correction | -0.021689133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.96628 | 41.30888 | 0.34260 |
| y | -20.69796 | 18.96605 | -1.73191 |
| z | 3.12460 | -3.37371 | -0.24911 |
| μ [Debye] | 4.53192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04525644 | Eh |
| Final Single Point Energy | -1817.06694557 | |
| CPCM Dielectric | -0.0241418 | Eh |
| Nuclear Repulsion | 2149.47863359 | Eh |
| Dispersion correction | -0.021689133 | Eh |
Report data
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