GENERAL INFO
| Title: | propiconazole_RS_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206824 |
| 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 | 1.732846 |
| Cl2 | C21 | 1.727917 |
| O3 | C9 | 1.422261 |
| O3 | C8 | 1.389130 |
| O4 | C10 | 1.420532 |
| O4 | C8 | 1.396710 |
| N5 | C12 | 1.436859 |
| N5 | C20 | 1.335038 |
| N5 | N6 | 1.333035 |
| N6 | C22 | 1.308467 |
| N7 | C22 | 1.347229 |
| N7 | C20 | 1.309599 |
| C8 | C12 | 1.534660 |
| C8 | C13 | 1.530196 |
| C9 | C10 | 1.539070 |
| C9 | C11 | 1.513787 |
| C9 | H23 | 1.096902 |
| C10 | H25 | 1.093418 |
| C10 | H24 | 1.091816 |
| C11 | C14 | 1.523801 |
| C11 | H26 | 1.095656 |
| C11 | H27 | 1.094777 |
| C12 | H28 | 1.089883 |
| C12 | H29 | 1.087690 |
| C13 | C15 | 1.393321 |
| C13 | C16 | 1.391842 |
| C14 | C17 | 1.520776 |
| C14 | H30 | 1.094379 |
| C14 | H31 | 1.092537 |
| C15 | C18 | 1.386859 |
| C16 | C19 | 1.384123 |
| C16 | H32 | 1.080531 |
| C17 | H34 | 1.091964 |
| C17 | H33 | 1.091918 |
| C17 | H35 | 1.090993 |
| C18 | C21 | 1.383566 |
| C18 | H36 | 1.081120 |
| C19 | C21 | 1.382963 |
| C19 | H37 | 1.081089 |
| C20 | H38 | 1.078832 |
| C22 | H39 | 1.078697 |
Solvation input
| CPCM Dielectric | -0.02452589Eh |
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 | -1817.04374954 | Eh |
| Nuclear Repulsion | 2193.55389601 | Eh |
| Electronic Energy | -4010.59764555 | Eh |
| One Electron Energy | -6852.73648830 | Eh |
| Two Electron Energy | 2842.13884275 | Eh |
| Potential Energy | -3628.97144146 | Eh |
| Kinetic Energy | 1811.92769192 | Eh |
| Virial Ratio | 2.00282354 | |
| Dispersion correction | -0.022364634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.02521 | 29.35747 | -0.66773 |
| y | -18.93472 | 17.20978 | -1.72494 |
| z | 18.29073 | -17.25596 | 1.03477 |
| μ [Debye] | 5.38720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04374954 | Eh |
| Final Single Point Energy | -1817.06611418 | |
| CPCM Dielectric | -0.02452589 | Eh |
| Nuclear Repulsion | 2193.55389601 | Eh |
| Dispersion correction | -0.022364634 | Eh |
Report data
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