GENERAL INFO
| Title: | propiconazole_RR_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207231 |
| 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 | 1.732534 |
| Cl2 | C21 | 1.727701 |
| O3 | C9 | 1.423561 |
| O3 | C8 | 1.393589 |
| O4 | C10 | 1.418391 |
| O4 | C8 | 1.398752 |
| N5 | C12 | 1.438217 |
| N5 | C20 | 1.335528 |
| N5 | N6 | 1.335211 |
| N6 | C22 | 1.307981 |
| N7 | C22 | 1.347882 |
| N7 | C20 | 1.310422 |
| C8 | C12 | 1.536629 |
| C8 | C13 | 1.526502 |
| C9 | C11 | 1.522615 |
| C9 | C10 | 1.521607 |
| C9 | H23 | 1.091551 |
| C10 | H25 | 1.093977 |
| C10 | H24 | 1.091095 |
| C11 | C14 | 1.527759 |
| C11 | H27 | 1.094627 |
| C11 | H26 | 1.094044 |
| C12 | H28 | 1.088618 |
| C12 | H29 | 1.088425 |
| C13 | C15 | 1.394148 |
| C13 | C16 | 1.391905 |
| C14 | C17 | 1.522639 |
| C14 | H31 | 1.094591 |
| C14 | H30 | 1.092293 |
| C15 | C18 | 1.387170 |
| C16 | C19 | 1.384348 |
| C16 | H32 | 1.080485 |
| C17 | H34 | 1.091928 |
| C17 | H35 | 1.091194 |
| C17 | H33 | 1.090979 |
| C18 | C21 | 1.383187 |
| C18 | H36 | 1.081200 |
| C19 | C21 | 1.383308 |
| C19 | H37 | 1.081063 |
| C20 | H38 | 1.078058 |
| C22 | H39 | 1.078937 |
Solvation input
| CPCM Dielectric | -0.02296400Eh |
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 | -1817.04266442 | Eh |
| Nuclear Repulsion | 2172.71660332 | Eh |
| Electronic Energy | -3989.75926775 | Eh |
| One Electron Energy | -6810.66726061 | Eh |
| Two Electron Energy | 2820.90799286 | Eh |
| Potential Energy | -3628.95847738 | Eh |
| Kinetic Energy | 1811.91581296 | Eh |
| Virial Ratio | 2.00282952 | |
| Dispersion correction | -0.022317404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.38294 | 24.40602 | -0.97692 |
| y | 23.29406 | -24.18080 | -0.88674 |
| z | -8.86054 | 8.35520 | -0.50534 |
| μ [Debye] | 3.59109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04266442 | Eh |
| Final Single Point Energy | -1817.06498182 | |
| CPCM Dielectric | -0.022964 | Eh |
| Nuclear Repulsion | 2172.71660332 | Eh |
| Dispersion correction | -0.022317404 | Eh |
Report data
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