GENERAL INFO
| Title: | propiconazole_RS_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206811 |
| 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 | 1.732923 |
| Cl2 | C21 | 1.727709 |
| O3 | C9 | 1.421264 |
| O3 | C8 | 1.386688 |
| O4 | C10 | 1.417274 |
| O4 | C8 | 1.401602 |
| N5 | C12 | 1.437236 |
| N5 | C20 | 1.335170 |
| N5 | N6 | 1.335044 |
| N6 | C22 | 1.308021 |
| N7 | C22 | 1.348323 |
| N7 | C20 | 1.310074 |
| C8 | C12 | 1.536914 |
| C8 | C13 | 1.527149 |
| C9 | C10 | 1.521534 |
| C9 | C11 | 1.511866 |
| C9 | H23 | 1.098851 |
| C10 | H24 | 1.095303 |
| C10 | H25 | 1.090929 |
| C11 | C14 | 1.523366 |
| C11 | H26 | 1.095495 |
| C11 | H27 | 1.094890 |
| C12 | H29 | 1.089112 |
| C12 | H28 | 1.089022 |
| C13 | C15 | 1.394750 |
| C13 | C16 | 1.391690 |
| C14 | C17 | 1.520436 |
| C14 | H30 | 1.093901 |
| C14 | H31 | 1.092561 |
| C15 | C18 | 1.386955 |
| C16 | C19 | 1.384614 |
| C16 | H32 | 1.080522 |
| C17 | H34 | 1.091790 |
| C17 | H33 | 1.091774 |
| C17 | H35 | 1.090939 |
| C18 | C21 | 1.383557 |
| C18 | H36 | 1.081088 |
| C19 | C21 | 1.383118 |
| C19 | H37 | 1.081197 |
| C20 | H38 | 1.078417 |
| C22 | H39 | 1.079038 |
Solvation input
| CPCM Dielectric | -0.02258405Eh |
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 | -1817.04524430 | Eh |
| Nuclear Repulsion | 2173.60183107 | Eh |
| Electronic Energy | -3990.64707537 | Eh |
| One Electron Energy | -6812.54278940 | Eh |
| Two Electron Energy | 2821.89571403 | Eh |
| Potential Energy | -3628.96639096 | Eh |
| Kinetic Energy | 1811.92114666 | Eh |
| Virial Ratio | 2.00282799 | |
| Dispersion correction | -0.022167966 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.69932 | 35.47415 | 0.77483 |
| y | -9.55731 | 8.63005 | -0.92726 |
| z | 9.57341 | -8.96011 | 0.61329 |
| μ [Debye] | 3.44440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0452443 | Eh |
| Final Single Point Energy | -1817.06741227 | |
| CPCM Dielectric | -0.02258405 | Eh |
| Nuclear Repulsion | 2173.60183107 | Eh |
| Dispersion correction | -0.022167966 | Eh |
Report data
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