GENERAL INFO
| Title: | difenoconazole_RR_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438436 |
| 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 | 1.733596 |
| Cl2 | C27 | 1.731925 |
| O3 | C10 | 1.428464 |
| O3 | C9 | 1.400949 |
| O4 | C9 | 1.396732 |
| O4 | C12 | 1.415984 |
| O5 | C22 | 1.372231 |
| O5 | C19 | 1.363690 |
| N6 | C20 | 1.333488 |
| N6 | C11 | 1.438671 |
| N6 | N7 | 1.335718 |
| N7 | C21 | 1.306276 |
| N8 | C21 | 1.346293 |
| N8 | C20 | 1.310267 |
| C9 | C11 | 1.531932 |
| C9 | C13 | 1.526313 |
| C10 | C12 | 1.520719 |
| C10 | C14 | 1.508497 |
| C10 | H28 | 1.095901 |
| C11 | H29 | 1.088264 |
| C11 | H30 | 1.088428 |
| C12 | H31 | 1.088581 |
| C12 | H32 | 1.096848 |
| C13 | C15 | 1.393317 |
| C13 | C16 | 1.392361 |
| C14 | H33 | 1.090606 |
| C14 | H35 | 1.089698 |
| C14 | H34 | 1.090616 |
| C15 | C17 | 1.386653 |
| C16 | C18 | 1.382572 |
| C16 | H36 | 1.080759 |
| C17 | H37 | 1.081684 |
| C17 | C19 | 1.386977 |
| C18 | C19 | 1.386048 |
| C18 | H38 | 1.081710 |
| C20 | H39 | 1.077690 |
| C21 | H40 | 1.078513 |
| C22 | C24 | 1.385875 |
| C22 | C23 | 1.388511 |
| C23 | C25 | 1.385577 |
| C23 | H41 | 1.082011 |
| C24 | H42 | 1.081741 |
| C24 | C26 | 1.386093 |
| C25 | H43 | 1.080923 |
| C25 | C27 | 1.386185 |
| C26 | H44 | 1.080953 |
| C26 | C27 | 1.385137 |
Solvation input
| CPCM Dielectric | -0.03313627Eh |
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 | -2044.68905544 | Eh |
| Nuclear Repulsion | 2713.06576621 | Eh |
| Electronic Energy | -4757.75482165 | Eh |
| One Electron Energy | -8196.43975677 | Eh |
| Two Electron Energy | 3438.68493512 | Eh |
| Potential Energy | -4083.40862597 | Eh |
| Kinetic Energy | 2038.71957053 | Eh |
| Virial Ratio | 2.00292806 | |
| Dispersion correction | -0.024343051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.91940 | -26.86520 | -0.94580 |
| y | -4.13717 | 2.86335 | -1.27382 |
| z | -7.47938 | 6.62231 | -0.85707 |
| μ [Debye] | 4.58352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68905544 | Eh |
| Final Single Point Energy | -2044.71339849 | |
| CPCM Dielectric | -0.03313627 | Eh |
| Nuclear Repulsion | 2713.06576621 | Eh |
| Dispersion correction | -0.024343051 | Eh |
Report data
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