GENERAL INFO
| Title: | propiconazole_RS_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434607 |
| 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 | 1.732712 |
| Cl2 | C21 | 1.727422 |
| O3 | C9 | 1.423176 |
| O3 | C8 | 1.391023 |
| O4 | C8 | 1.400143 |
| O4 | C10 | 1.416767 |
| N5 | C20 | 1.335899 |
| N5 | N6 | 1.335369 |
| N5 | C12 | 1.436938 |
| N6 | C22 | 1.308283 |
| N7 | C22 | 1.348779 |
| N7 | C20 | 1.310477 |
| C8 | C12 | 1.538165 |
| C8 | C13 | 1.526584 |
| C9 | H23 | 1.098350 |
| C9 | C11 | 1.513806 |
| C9 | C10 | 1.520902 |
| C10 | H24 | 1.096040 |
| C10 | H25 | 1.090406 |
| C11 | H27 | 1.095149 |
| C11 | H26 | 1.093768 |
| C11 | C14 | 1.524631 |
| C12 | H29 | 1.088909 |
| C12 | H28 | 1.088461 |
| C13 | C16 | 1.391970 |
| C13 | C15 | 1.394735 |
| C14 | C17 | 1.521174 |
| C14 | H31 | 1.093853 |
| C14 | H30 | 1.094392 |
| C15 | C18 | 1.387038 |
| C16 | C19 | 1.384415 |
| C16 | H32 | 1.080354 |
| C17 | H33 | 1.090735 |
| C17 | H34 | 1.091852 |
| C17 | H35 | 1.091794 |
| C18 | H36 | 1.081175 |
| C18 | C21 | 1.383548 |
| C19 | H37 | 1.081084 |
| C19 | C21 | 1.383090 |
| C20 | H38 | 1.078657 |
| C22 | H39 | 1.079078 |
Solvation input
| CPCM Dielectric | -0.02269085Eh |
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 | -1817.04534555 | Eh |
| Nuclear Repulsion | 2154.57686765 | Eh |
| Electronic Energy | -3971.62221320 | Eh |
| One Electron Energy | -6774.50148367 | Eh |
| Two Electron Energy | 2802.87927047 | Eh |
| Potential Energy | -3628.94893420 | Eh |
| Kinetic Energy | 1811.90358865 | Eh |
| Virial Ratio | 2.00283777 | |
| Dispersion correction | -0.021692454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.65499 | 39.25247 | 0.59747 |
| y | -13.23895 | 12.22226 | -1.01670 |
| z | 11.34950 | -10.81805 | 0.53145 |
| μ [Debye] | 3.28776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04534555 | Eh |
| Final Single Point Energy | -1817.06703801 | |
| CPCM Dielectric | -0.02269085 | Eh |
| Nuclear Repulsion | 2154.57686765 | Eh |
| Dispersion correction | -0.021692454 | Eh |
Report data
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