GENERAL INFO
| Title: | difenoconazole_RR_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210111 |
| 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 | 1.732192 |
| Cl2 | C27 | 1.732217 |
| O3 | C10 | 1.428423 |
| O3 | C9 | 1.394972 |
| O4 | C12 | 1.419203 |
| O4 | C9 | 1.400231 |
| O5 | C22 | 1.371048 |
| O5 | C19 | 1.366948 |
| N6 | C11 | 1.440753 |
| N6 | N7 | 1.336608 |
| N6 | C20 | 1.334701 |
| N7 | C21 | 1.306115 |
| N8 | C21 | 1.346898 |
| N8 | C20 | 1.310116 |
| C9 | C11 | 1.533055 |
| C9 | C13 | 1.527339 |
| C10 | C12 | 1.537765 |
| C10 | C14 | 1.512551 |
| C10 | H28 | 1.092075 |
| C11 | H29 | 1.089958 |
| C11 | H30 | 1.087469 |
| C12 | H32 | 1.095553 |
| C12 | H31 | 1.088883 |
| C13 | C16 | 1.392328 |
| C13 | C15 | 1.392017 |
| C14 | H34 | 1.090995 |
| C14 | H35 | 1.090878 |
| C14 | H33 | 1.089677 |
| C15 | C17 | 1.385436 |
| C16 | C18 | 1.382713 |
| C16 | H36 | 1.080909 |
| C17 | C19 | 1.386310 |
| C17 | H37 | 1.081876 |
| C18 | C19 | 1.384203 |
| C18 | H38 | 1.081711 |
| C20 | H39 | 1.078197 |
| C21 | H40 | 1.078669 |
| C22 | C24 | 1.388978 |
| C22 | C23 | 1.386633 |
| C23 | C25 | 1.385747 |
| C23 | H41 | 1.082034 |
| C24 | C26 | 1.385706 |
| C24 | H42 | 1.082457 |
| C25 | C27 | 1.385545 |
| C25 | H43 | 1.081180 |
| C26 | C27 | 1.386100 |
| C26 | H44 | 1.081120 |
Solvation input
| CPCM Dielectric | -0.03168801Eh |
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 | -2044.68620715 | Eh |
| Nuclear Repulsion | 2810.73973213 | Eh |
| Electronic Energy | -4855.42593927 | Eh |
| One Electron Energy | -8392.59253129 | Eh |
| Two Electron Energy | 3537.16659202 | Eh |
| Potential Energy | -4083.39965645 | Eh |
| Kinetic Energy | 2038.71344931 | Eh |
| Virial Ratio | 2.00292967 | |
| Dispersion correction | -0.027008506 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.44130 | -25.50696 | 1.93435 |
| y | -4.89589 | 3.44937 | -1.44652 |
| z | -10.93654 | 10.09329 | -0.84325 |
| μ [Debye] | 6.50283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68620715 | Eh |
| Final Single Point Energy | -2044.71321565 | |
| CPCM Dielectric | -0.03168801 | Eh |
| Nuclear Repulsion | 2810.73973213 | Eh |
| Dispersion correction | -0.027008506 | Eh |
Report data
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