GENERAL INFO
| Title: | difenoconazole_RR_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438472 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732883 |
| Cl2 | C27 | 1.732317 |
| O3 | C9 | 1.400383 |
| O3 | C10 | 1.426500 |
| O4 | C9 | 1.401105 |
| O4 | C12 | 1.416957 |
| O5 | C19 | 1.364578 |
| O5 | C22 | 1.371196 |
| N6 | C11 | 1.439083 |
| N6 | C20 | 1.334025 |
| N6 | N7 | 1.336280 |
| N7 | C21 | 1.306652 |
| N8 | C20 | 1.310400 |
| N8 | C21 | 1.347029 |
| C9 | C11 | 1.534557 |
| C9 | C13 | 1.524712 |
| C10 | C14 | 1.507464 |
| C10 | H28 | 1.097521 |
| C10 | C12 | 1.515770 |
| C11 | H30 | 1.090193 |
| C11 | H29 | 1.087203 |
| C12 | H32 | 1.096908 |
| C12 | H31 | 1.088891 |
| C13 | C16 | 1.391598 |
| C13 | C15 | 1.394131 |
| C14 | H35 | 1.089731 |
| C14 | H34 | 1.090549 |
| C14 | H33 | 1.090437 |
| C15 | C17 | 1.384703 |
| C16 | C18 | 1.384865 |
| C16 | H36 | 1.080611 |
| C17 | C19 | 1.386266 |
| C17 | H37 | 1.081858 |
| C18 | H38 | 1.081572 |
| C18 | C19 | 1.386611 |
| C20 | H39 | 1.078180 |
| C21 | H40 | 1.078825 |
| C22 | C23 | 1.386581 |
| C22 | C24 | 1.388581 |
| C23 | H41 | 1.081912 |
| C23 | C25 | 1.385796 |
| C24 | C26 | 1.385935 |
| C24 | H42 | 1.082103 |
| C25 | H43 | 1.081150 |
| C25 | C27 | 1.385480 |
| C26 | H44 | 1.081145 |
| C26 | C27 | 1.386052 |
Solvation input
| CPCM Dielectric | -0.03437199Eh |
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 | -2044.68946967 | Eh |
| Nuclear Repulsion | 2692.54732746 | Eh |
| Electronic Energy | -4737.23679712 | Eh |
| One Electron Energy | -8155.63914811 | Eh |
| Two Electron Energy | 3418.40235098 | Eh |
| Potential Energy | -4083.39001133 | Eh |
| Kinetic Energy | 2038.70054167 | Eh |
| Virial Ratio | 2.00293762 | |
| Dispersion correction | -0.024083473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.75782 | -26.71711 | -0.95929 |
| y | -0.64805 | 0.12305 | -0.52501 |
| z | -9.39746 | 7.80587 | -1.59158 |
| μ [Debye] | 4.90838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68946967 | Eh |
| Final Single Point Energy | -2044.71355314 | |
| CPCM Dielectric | -0.03437199 | Eh |
| Nuclear Repulsion | 2692.54732746 | Eh |
| Dispersion correction | -0.024083473 | Eh |
Report data
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