GENERAL INFO
| Title: | propiconazole_RS_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434621 |
| 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 | 1.732455 |
| Cl2 | C21 | 1.727350 |
| O3 | C8 | 1.396607 |
| O3 | C9 | 1.428202 |
| O4 | C8 | 1.390971 |
| O4 | C10 | 1.416068 |
| N5 | C20 | 1.335573 |
| N5 | N6 | 1.334685 |
| N5 | C12 | 1.435968 |
| N6 | C22 | 1.308578 |
| N7 | C22 | 1.348864 |
| N7 | C20 | 1.310476 |
| C8 | C13 | 1.529408 |
| C8 | C12 | 1.533991 |
| C9 | H23 | 1.094426 |
| C9 | C11 | 1.517633 |
| C9 | C10 | 1.526776 |
| C10 | H25 | 1.095431 |
| C10 | H24 | 1.089894 |
| C11 | H27 | 1.095034 |
| C11 | C14 | 1.523080 |
| C11 | H26 | 1.095401 |
| C12 | H29 | 1.089199 |
| C12 | H28 | 1.088166 |
| C13 | C16 | 1.391461 |
| C13 | C15 | 1.394448 |
| C14 | H30 | 1.094659 |
| C14 | H31 | 1.092487 |
| C14 | C17 | 1.520828 |
| C15 | C18 | 1.386739 |
| C16 | C19 | 1.384630 |
| C16 | H32 | 1.081218 |
| C17 | H33 | 1.091772 |
| C17 | H34 | 1.091062 |
| C17 | H35 | 1.092150 |
| C18 | H36 | 1.081259 |
| C18 | C21 | 1.383780 |
| C19 | H37 | 1.081150 |
| C19 | C21 | 1.383195 |
| C20 | H38 | 1.078660 |
| C22 | H39 | 1.079065 |
Solvation input
| CPCM Dielectric | -0.02286729Eh |
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 | -1817.04432485 | Eh |
| Nuclear Repulsion | 2184.94694364 | Eh |
| Electronic Energy | -4001.99126849 | Eh |
| One Electron Energy | -6835.32100555 | Eh |
| Two Electron Energy | 2833.32973706 | Eh |
| Potential Energy | -3628.95084390 | Eh |
| Kinetic Energy | 1811.90651906 | Eh |
| Virial Ratio | 2.00283558 | |
| Dispersion correction | -0.023256758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.13961 | 38.19483 | 1.05522 |
| y | -8.19249 | 7.38648 | -0.80600 |
| z | 10.61727 | -9.81762 | 0.79965 |
| μ [Debye] | 3.93984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04432485 | Eh |
| Final Single Point Energy | -1817.0675816 | |
| CPCM Dielectric | -0.02286729 | Eh |
| Nuclear Repulsion | 2184.94694364 | Eh |
| Dispersion correction | -0.023256758 | Eh |
Report data
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