GENERAL INFO
| Title: | difenoconazole_RS_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209843 |
| 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 | 1.734089 |
| Cl2 | C27 | 1.731657 |
| O3 | C10 | 1.431755 |
| O3 | C9 | 1.404423 |
| O4 | C12 | 1.418941 |
| O4 | C9 | 1.395674 |
| O5 | C22 | 1.371766 |
| O5 | C19 | 1.363441 |
| N6 | C11 | 1.439080 |
| N6 | N7 | 1.335860 |
| N6 | C20 | 1.334421 |
| N7 | C21 | 1.306722 |
| N8 | C21 | 1.346814 |
| N8 | C20 | 1.309396 |
| C9 | C11 | 1.536171 |
| C9 | C13 | 1.527588 |
| C10 | C12 | 1.520008 |
| C10 | C14 | 1.513930 |
| C10 | H28 | 1.091662 |
| C11 | H29 | 1.089271 |
| C11 | H30 | 1.088179 |
| C12 | H32 | 1.095261 |
| C12 | H31 | 1.089009 |
| C13 | C15 | 1.393314 |
| C13 | C16 | 1.392571 |
| C14 | H33 | 1.091736 |
| C14 | H35 | 1.090454 |
| C14 | H34 | 1.090000 |
| C15 | C17 | 1.386791 |
| C16 | C18 | 1.382113 |
| C16 | H36 | 1.080613 |
| C17 | C19 | 1.387076 |
| C17 | H37 | 1.081835 |
| C18 | C19 | 1.385746 |
| C18 | H38 | 1.081644 |
| C20 | H39 | 1.079022 |
| C21 | H40 | 1.078531 |
| C22 | C23 | 1.388385 |
| C22 | C24 | 1.386487 |
| C23 | C25 | 1.385690 |
| C23 | H41 | 1.082259 |
| C24 | C26 | 1.385814 |
| C24 | H42 | 1.082013 |
| C25 | C27 | 1.386259 |
| C25 | H43 | 1.081122 |
| C26 | C27 | 1.385591 |
| C26 | H44 | 1.081247 |
Solvation input
| CPCM Dielectric | -0.03527372Eh |
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 | -2044.68759642 | Eh |
| Nuclear Repulsion | 2748.20608500 | Eh |
| Electronic Energy | -4792.89368141 | Eh |
| One Electron Energy | -8267.18379306 | Eh |
| Two Electron Energy | 3474.29011165 | Eh |
| Potential Energy | -4083.39055287 | Eh |
| Kinetic Energy | 2038.70295645 | Eh |
| Virial Ratio | 2.00293551 | |
| Dispersion correction | -0.025028356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.01024 | -29.47835 | 0.53188 |
| y | -0.24016 | 2.01927 | 1.77911 |
| z | 11.35312 | -10.93055 | 0.42257 |
| μ [Debye] | 4.84057 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68759642 | Eh |
| Final Single Point Energy | -2044.71262477 | |
| CPCM Dielectric | -0.03527372 | Eh |
| Nuclear Repulsion | 2748.206085 | Eh |
| Dispersion correction | -0.025028356 | Eh |
Report data
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