GENERAL INFO
| Title: | difenoconazole_RR_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210087 |
| 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 | 1.733412 |
| Cl2 | C27 | 1.732055 |
| O3 | C10 | 1.424186 |
| O3 | C9 | 1.396734 |
| O4 | C12 | 1.419455 |
| O4 | C9 | 1.403353 |
| O5 | C22 | 1.370651 |
| O5 | C19 | 1.363942 |
| N6 | C11 | 1.438255 |
| N6 | N7 | 1.336367 |
| N6 | C20 | 1.334076 |
| N7 | C21 | 1.306948 |
| N8 | C21 | 1.346675 |
| N8 | C20 | 1.309929 |
| C9 | C11 | 1.536530 |
| C9 | C13 | 1.524892 |
| C10 | C12 | 1.519620 |
| C10 | C14 | 1.515584 |
| C10 | H28 | 1.090899 |
| C11 | H29 | 1.088494 |
| C11 | H30 | 1.088239 |
| C12 | H31 | 1.094662 |
| C12 | H32 | 1.090431 |
| C13 | C15 | 1.393954 |
| C13 | C16 | 1.392277 |
| C14 | H35 | 1.091137 |
| C14 | H34 | 1.090424 |
| C14 | H33 | 1.090002 |
| C15 | C17 | 1.384784 |
| C16 | C18 | 1.384724 |
| C16 | H36 | 1.080220 |
| C17 | C19 | 1.386064 |
| C17 | H37 | 1.081808 |
| C18 | C19 | 1.386759 |
| C18 | H38 | 1.081731 |
| C20 | H39 | 1.077825 |
| C21 | H40 | 1.078595 |
| C22 | C24 | 1.388484 |
| C22 | C23 | 1.387048 |
| C23 | C25 | 1.385425 |
| C23 | H41 | 1.081992 |
| C24 | C26 | 1.386119 |
| C24 | H42 | 1.082138 |
| C25 | C27 | 1.385623 |
| C25 | H43 | 1.081176 |
| C26 | C27 | 1.385983 |
| C26 | H44 | 1.081106 |
Solvation input
| CPCM Dielectric | -0.03258444Eh |
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 | -2044.68773805 | Eh |
| Nuclear Repulsion | 2706.98795323 | Eh |
| Electronic Energy | -4751.67569128 | Eh |
| One Electron Energy | -8184.34629350 | Eh |
| Two Electron Energy | 3432.67060222 | Eh |
| Potential Energy | -4083.39535193 | Eh |
| Kinetic Energy | 2038.70761388 | Eh |
| Virial Ratio | 2.00293329 | |
| Dispersion correction | -0.024984724 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.51673 | -21.37790 | -0.86118 |
| y | 1.73769 | -2.75057 | -1.01288 |
| z | -7.30310 | 6.94731 | -0.35578 |
| μ [Debye] | 3.49821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68773805 | Eh |
| Final Single Point Energy | -2044.71272277 | |
| CPCM Dielectric | -0.03258444 | Eh |
| Nuclear Repulsion | 2706.98795323 | Eh |
| Dispersion correction | -0.024984724 | Eh |
Report data
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