GENERAL INFO
| Title: | propiconazole_RR_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434802 |
| 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 | 1.732439 |
| Cl2 | C21 | 1.727446 |
| O3 | C9 | 1.428302 |
| O3 | C8 | 1.396856 |
| O4 | C8 | 1.394047 |
| O4 | C10 | 1.413776 |
| N5 | C12 | 1.438746 |
| N5 | N6 | 1.334638 |
| N5 | C20 | 1.335335 |
| N6 | C22 | 1.306954 |
| N7 | C20 | 1.310667 |
| N7 | C22 | 1.347660 |
| C8 | C13 | 1.529177 |
| C8 | C12 | 1.532365 |
| C9 | C11 | 1.512682 |
| C9 | C10 | 1.521230 |
| C9 | H23 | 1.096702 |
| C10 | H25 | 1.088912 |
| C10 | H24 | 1.097316 |
| C11 | C14 | 1.523040 |
| C11 | H27 | 1.095494 |
| C11 | H26 | 1.095260 |
| C12 | H28 | 1.088816 |
| C12 | H29 | 1.088541 |
| C13 | C15 | 1.394456 |
| C13 | C16 | 1.391910 |
| C14 | H30 | 1.094165 |
| C14 | C17 | 1.520472 |
| C14 | H31 | 1.093070 |
| C15 | C18 | 1.387312 |
| C16 | C19 | 1.384266 |
| C16 | H32 | 1.080363 |
| C17 | H33 | 1.090933 |
| C17 | H35 | 1.091895 |
| C17 | H34 | 1.091932 |
| C18 | H36 | 1.081265 |
| C18 | C21 | 1.383450 |
| C19 | C21 | 1.383176 |
| C19 | H37 | 1.081201 |
| C20 | H38 | 1.078062 |
| C22 | H39 | 1.079199 |
Solvation input
| CPCM Dielectric | -0.02346964Eh |
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 | -1817.04601741 | Eh |
| Nuclear Repulsion | 2156.99895858 | Eh |
| Electronic Energy | -3974.04497599 | Eh |
| One Electron Energy | -6779.20023385 | Eh |
| Two Electron Energy | 2805.15525785 | Eh |
| Potential Energy | -3628.97119475 | Eh |
| Kinetic Energy | 1811.92517734 | Eh |
| Virial Ratio | 2.00282619 | |
| Dispersion correction | -0.021570700 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.64386 | 31.66982 | -0.97404 |
| y | 20.09636 | -21.11265 | -1.01629 |
| z | 8.32627 | -9.00570 | -0.67943 |
| μ [Debye] | 3.97303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04601741 | Eh |
| Final Single Point Energy | -1817.06758811 | |
| CPCM Dielectric | -0.02346964 | Eh |
| Nuclear Repulsion | 2156.99895858 | Eh |
| Dispersion correction | -0.021570700 | Eh |
Report data
This HTML file
