GENERAL INFO
| Title: | difenoconazole_RR_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210064 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732295 |
| Cl2 | C27 | 1.732029 |
| O3 | C10 | 1.425419 |
| O3 | C9 | 1.394558 |
| O4 | C12 | 1.418131 |
| O4 | C9 | 1.396560 |
| O5 | C22 | 1.371455 |
| O5 | C19 | 1.364143 |
| N6 | C11 | 1.438019 |
| N6 | N7 | 1.336428 |
| N6 | C20 | 1.333843 |
| N7 | C21 | 1.306552 |
| N8 | C21 | 1.347122 |
| N8 | C20 | 1.310393 |
| C9 | C13 | 1.528997 |
| C9 | C11 | 1.528787 |
| C10 | C12 | 1.538369 |
| C10 | C14 | 1.513897 |
| C10 | H28 | 1.092010 |
| C11 | H29 | 1.089208 |
| C11 | H30 | 1.087957 |
| C12 | H32 | 1.095669 |
| C12 | H31 | 1.089315 |
| C13 | C15 | 1.393555 |
| C13 | C16 | 1.392476 |
| C14 | H33 | 1.091046 |
| C14 | H35 | 1.090953 |
| C14 | H34 | 1.089878 |
| C15 | C17 | 1.384983 |
| C16 | C18 | 1.384178 |
| C16 | H36 | 1.080971 |
| C17 | C19 | 1.386147 |
| C17 | H37 | 1.081790 |
| C18 | C19 | 1.386711 |
| C18 | H38 | 1.081757 |
| C20 | H39 | 1.078027 |
| C21 | H40 | 1.078731 |
| C22 | C24 | 1.388471 |
| C22 | C23 | 1.386891 |
| C23 | C25 | 1.385625 |
| C23 | H41 | 1.082029 |
| C24 | C26 | 1.386058 |
| C24 | H42 | 1.082323 |
| C25 | C27 | 1.385688 |
| C25 | H43 | 1.081259 |
| C26 | C27 | 1.386228 |
| C26 | H44 | 1.081175 |
Solvation input
| CPCM Dielectric | -0.03425786Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68789392 | Eh |
| Nuclear Repulsion | 2707.61742713 | Eh |
| Electronic Energy | -4752.30532106 | Eh |
| One Electron Energy | -8185.39753689 | Eh |
| Two Electron Energy | 3433.09221583 | Eh |
| Potential Energy | -4083.38829180 | Eh |
| Kinetic Energy | 2038.70039788 | Eh |
| Virial Ratio | 2.00293692 | |
| Dispersion correction | -0.024712620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.03829 | -19.36099 | -1.32270 |
| y | 1.42615 | -2.72398 | -1.29783 |
| z | -6.53053 | 6.10571 | -0.42482 |
| μ [Debye] | 4.83234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68789392 | Eh |
| Final Single Point Energy | -2044.71260654 | |
| CPCM Dielectric | -0.03425786 | Eh |
| Nuclear Repulsion | 2707.61742713 | Eh |
| Dispersion correction | -0.024712620 | Eh |
Report data
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