GENERAL INFO
| Title: | propiconazole_RS_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206718 |
| 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 | 1.731097 |
| Cl2 | C21 | 1.728228 |
| O3 | C9 | 1.423689 |
| O3 | C8 | 1.387495 |
| O4 | C10 | 1.420951 |
| O4 | C8 | 1.397961 |
| N5 | C12 | 1.439024 |
| N5 | C20 | 1.336428 |
| N5 | N6 | 1.334794 |
| N6 | C22 | 1.307387 |
| N7 | C22 | 1.348417 |
| N7 | C20 | 1.310702 |
| C8 | C12 | 1.532678 |
| C8 | C13 | 1.528649 |
| C9 | C10 | 1.542527 |
| C9 | C11 | 1.518358 |
| C9 | H23 | 1.097782 |
| C10 | H25 | 1.093437 |
| C10 | H24 | 1.090882 |
| C11 | C14 | 1.525855 |
| C11 | H27 | 1.094841 |
| C11 | H26 | 1.093292 |
| C12 | H28 | 1.090186 |
| C12 | H29 | 1.087609 |
| C13 | C15 | 1.392926 |
| C13 | C16 | 1.391586 |
| C14 | C17 | 1.522140 |
| C14 | H30 | 1.094055 |
| C14 | H31 | 1.092537 |
| C15 | C18 | 1.386473 |
| C16 | C19 | 1.384282 |
| C16 | H32 | 1.080946 |
| C17 | H34 | 1.091830 |
| C17 | H33 | 1.091589 |
| C17 | H35 | 1.090959 |
| C18 | C21 | 1.383594 |
| C18 | H36 | 1.081069 |
| C19 | C21 | 1.382838 |
| C19 | H37 | 1.081099 |
| C20 | H38 | 1.078645 |
| C22 | H39 | 1.079021 |
Solvation input
| CPCM Dielectric | -0.02318261Eh |
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 | -1817.04237232 | Eh |
| Nuclear Repulsion | 2193.09296003 | Eh |
| Electronic Energy | -4010.13533235 | Eh |
| One Electron Energy | -6851.84418602 | Eh |
| Two Electron Energy | 2841.70885367 | Eh |
| Potential Energy | -3628.95365398 | Eh |
| Kinetic Energy | 1811.91128167 | Eh |
| Virial Ratio | 2.00283187 | |
| Dispersion correction | -0.022665547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.39496 | 29.13222 | -1.26274 |
| y | -20.07163 | 18.28510 | -1.78652 |
| z | 19.54151 | -18.25229 | 1.28922 |
| μ [Debye] | 6.45450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04237232 | Eh |
| Final Single Point Energy | -1817.06503786 | |
| CPCM Dielectric | -0.02318261 | Eh |
| Nuclear Repulsion | 2193.09296003 | Eh |
| Dispersion correction | -0.022665547 | Eh |
Report data
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