GENERAL INFO
| Title: | propiconazole_RR_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207314 |
| 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 | 1.731787 |
| Cl2 | C21 | 1.727743 |
| O3 | C9 | 1.426738 |
| O3 | C8 | 1.397618 |
| O4 | C10 | 1.415324 |
| O4 | C8 | 1.395549 |
| N5 | C12 | 1.437830 |
| N5 | C20 | 1.336193 |
| N5 | N6 | 1.335086 |
| N6 | C22 | 1.308330 |
| N7 | C22 | 1.348715 |
| N7 | C20 | 1.310634 |
| C8 | C12 | 1.538248 |
| C8 | C13 | 1.526274 |
| C9 | C10 | 1.522140 |
| C9 | C11 | 1.520706 |
| C9 | H23 | 1.092191 |
| C10 | H25 | 1.094517 |
| C10 | H24 | 1.091125 |
| C11 | C14 | 1.526567 |
| C11 | H27 | 1.094882 |
| C11 | H26 | 1.094627 |
| C12 | H29 | 1.090136 |
| C12 | H28 | 1.088077 |
| C13 | C15 | 1.394354 |
| C13 | C16 | 1.391296 |
| C14 | C17 | 1.522837 |
| C14 | H30 | 1.093317 |
| C14 | H31 | 1.092786 |
| C15 | C18 | 1.387365 |
| C16 | C19 | 1.384362 |
| C16 | H32 | 1.080412 |
| C17 | H34 | 1.092213 |
| C17 | H33 | 1.091603 |
| C17 | H35 | 1.090920 |
| C18 | C21 | 1.383379 |
| C18 | H36 | 1.081232 |
| C19 | C21 | 1.383171 |
| C19 | H37 | 1.081049 |
| C20 | H38 | 1.078603 |
| C22 | H39 | 1.079068 |
Solvation input
| CPCM Dielectric | -0.02440069Eh |
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 | -1817.04228028 | Eh |
| Nuclear Repulsion | 2175.10148339 | Eh |
| Electronic Energy | -3992.14376366 | Eh |
| One Electron Energy | -6815.52879222 | Eh |
| Two Electron Energy | 2823.38502856 | Eh |
| Potential Energy | -3628.94164479 | Eh |
| Kinetic Energy | 1811.89936452 | Eh |
| Virial Ratio | 2.00283841 | |
| Dispersion correction | -0.022540546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.40819 | 28.88242 | -1.52577 |
| y | 21.67881 | -22.50814 | -0.82932 |
| z | 7.24867 | -6.69016 | 0.55851 |
| μ [Debye] | 4.63673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04228028 | Eh |
| Final Single Point Energy | -1817.06482082 | |
| CPCM Dielectric | -0.02440069 | Eh |
| Nuclear Repulsion | 2175.10148339 | Eh |
| Dispersion correction | -0.022540546 | Eh |
Report data
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