GENERAL INFO
| Title: | difenoconazole_RR_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210092 |
| 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 | 1.733852 |
| Cl2 | C27 | 1.731856 |
| O3 | C10 | 1.428256 |
| O3 | C9 | 1.397044 |
| O4 | C12 | 1.419106 |
| O4 | C9 | 1.398867 |
| O5 | C22 | 1.373625 |
| O5 | C19 | 1.363142 |
| N6 | C11 | 1.438127 |
| N6 | N7 | 1.336000 |
| N6 | C20 | 1.333892 |
| N7 | C21 | 1.307343 |
| N8 | C21 | 1.346394 |
| N8 | C20 | 1.309172 |
| C9 | C11 | 1.533714 |
| C9 | C13 | 1.528788 |
| C10 | C12 | 1.536880 |
| C10 | C14 | 1.512311 |
| C10 | H28 | 1.092183 |
| C11 | H29 | 1.089328 |
| C11 | H30 | 1.088073 |
| C12 | H32 | 1.095572 |
| C12 | H31 | 1.088958 |
| C13 | C16 | 1.393214 |
| C13 | C15 | 1.391978 |
| C14 | H35 | 1.090971 |
| C14 | H33 | 1.090845 |
| C14 | H34 | 1.089689 |
| C15 | C17 | 1.386688 |
| C16 | C18 | 1.381611 |
| C16 | H36 | 1.080469 |
| C17 | C19 | 1.386805 |
| C17 | H37 | 1.081680 |
| C18 | C19 | 1.386445 |
| C18 | H38 | 1.081735 |
| C20 | H39 | 1.078926 |
| C21 | H40 | 1.078526 |
| C22 | C24 | 1.388301 |
| C22 | C23 | 1.385234 |
| C23 | C25 | 1.386568 |
| C23 | H41 | 1.081854 |
| C24 | C26 | 1.385247 |
| C24 | H42 | 1.082337 |
| C25 | C27 | 1.385164 |
| C25 | H43 | 1.081063 |
| C26 | C27 | 1.386711 |
| C26 | H44 | 1.081036 |
Solvation input
| CPCM Dielectric | -0.03543209Eh |
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 | -2044.68738142 | Eh |
| Nuclear Repulsion | 2796.99698094 | Eh |
| Electronic Energy | -4841.68436236 | Eh |
| One Electron Energy | -8364.82504074 | Eh |
| Two Electron Energy | 3523.14067838 | Eh |
| Potential Energy | -4083.40096901 | Eh |
| Kinetic Energy | 2038.71358758 | Eh |
| Virial Ratio | 2.00293018 | |
| Dispersion correction | -0.026605944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.56140 | -23.13602 | 0.42538 |
| y | -5.31094 | 3.44174 | -1.86919 |
| z | -8.84445 | 8.86693 | 0.02248 |
| μ [Debye] | 4.87292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68738142 | Eh |
| Final Single Point Energy | -2044.71398736 | |
| CPCM Dielectric | -0.03543209 | Eh |
| Nuclear Repulsion | 2796.99698094 | Eh |
| Dispersion correction | -0.026605944 | Eh |
Report data
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