GENERAL INFO
| Title: | difenoconazole_RS_CONF98_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209797 |
| 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 | 1.732713 |
| Cl2 | C27 | 1.732035 |
| O3 | C10 | 1.427907 |
| O3 | C9 | 1.396696 |
| O4 | C12 | 1.417654 |
| O4 | C9 | 1.397224 |
| O5 | C22 | 1.371902 |
| O5 | C19 | 1.363533 |
| N6 | C11 | 1.438309 |
| N6 | N7 | 1.335442 |
| N6 | C20 | 1.333800 |
| N7 | C21 | 1.306509 |
| N8 | C21 | 1.346788 |
| N8 | C20 | 1.310923 |
| C9 | C11 | 1.530752 |
| C9 | C13 | 1.527936 |
| C10 | C12 | 1.526053 |
| C10 | C14 | 1.513179 |
| C10 | H28 | 1.092677 |
| C11 | H30 | 1.089883 |
| C11 | H29 | 1.087631 |
| C12 | H32 | 1.094861 |
| C12 | H31 | 1.089356 |
| C13 | C16 | 1.393109 |
| C13 | C15 | 1.392687 |
| C14 | H34 | 1.091342 |
| C14 | H33 | 1.090575 |
| C14 | H35 | 1.090026 |
| C15 | C17 | 1.387177 |
| C16 | C18 | 1.382181 |
| C16 | H36 | 1.080840 |
| C17 | C19 | 1.386755 |
| C17 | H37 | 1.081661 |
| C18 | C19 | 1.386454 |
| C18 | H38 | 1.081712 |
| C20 | H39 | 1.077969 |
| C21 | H40 | 1.078704 |
| C22 | C24 | 1.388546 |
| C22 | C23 | 1.386303 |
| C23 | C25 | 1.385873 |
| C23 | H41 | 1.081896 |
| C24 | C26 | 1.385737 |
| C24 | H42 | 1.082188 |
| C25 | C27 | 1.385387 |
| C25 | H43 | 1.081087 |
| C26 | C27 | 1.386216 |
| C26 | H44 | 1.081089 |
Solvation input
| CPCM Dielectric | -0.03474694Eh |
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 | -2044.68874006 | Eh |
| Nuclear Repulsion | 2709.62859414 | Eh |
| Electronic Energy | -4754.31733420 | Eh |
| One Electron Energy | -8189.88135728 | Eh |
| Two Electron Energy | 3435.56402308 | Eh |
| Potential Energy | -4083.39443342 | Eh |
| Kinetic Energy | 2038.70569336 | Eh |
| Virial Ratio | 2.00293473 | |
| Dispersion correction | -0.024808008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.42037 | -32.70201 | -0.28163 |
| y | 6.63772 | -4.26571 | 2.37201 |
| z | 2.88286 | -2.65019 | 0.23268 |
| μ [Debye] | 6.10027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68874006 | Eh |
| Final Single Point Energy | -2044.71354807 | |
| CPCM Dielectric | -0.03474694 | Eh |
| Nuclear Repulsion | 2709.62859414 | Eh |
| Dispersion correction | -0.024808008 | Eh |
Report data
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