GENERAL INFO
| Title: | difenoconazole_RR_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210058 |
| 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 | 1.732894 |
| Cl2 | C27 | 1.732059 |
| O3 | C10 | 1.428303 |
| O3 | C9 | 1.401749 |
| O4 | C12 | 1.416298 |
| O4 | C9 | 1.396843 |
| O5 | C22 | 1.370987 |
| O5 | C19 | 1.363869 |
| N6 | C11 | 1.438317 |
| N6 | N7 | 1.335722 |
| N6 | C20 | 1.333724 |
| N7 | C21 | 1.306607 |
| N8 | C21 | 1.346496 |
| N8 | C20 | 1.310068 |
| C9 | C11 | 1.532166 |
| C9 | C13 | 1.526393 |
| C10 | C12 | 1.519121 |
| C10 | C14 | 1.508337 |
| C10 | H28 | 1.096287 |
| C11 | H29 | 1.088602 |
| C11 | H30 | 1.088379 |
| C12 | H32 | 1.096977 |
| C12 | H31 | 1.088458 |
| C13 | C15 | 1.394071 |
| C13 | C16 | 1.391887 |
| C14 | H35 | 1.090590 |
| C14 | H34 | 1.090519 |
| C14 | H33 | 1.089781 |
| C15 | C17 | 1.384566 |
| C16 | C18 | 1.384833 |
| C16 | H36 | 1.080848 |
| C17 | C19 | 1.386616 |
| C17 | H37 | 1.081797 |
| C18 | C19 | 1.386604 |
| C18 | H38 | 1.081696 |
| C20 | H39 | 1.078009 |
| C21 | H40 | 1.078654 |
| C22 | C23 | 1.388492 |
| C22 | C24 | 1.386936 |
| C23 | C25 | 1.386070 |
| C23 | H41 | 1.082161 |
| C24 | C26 | 1.385566 |
| C24 | H42 | 1.081998 |
| C25 | C27 | 1.386068 |
| C25 | H43 | 1.081121 |
| C26 | C27 | 1.385616 |
| C26 | H44 | 1.081199 |
Solvation input
| CPCM Dielectric | -0.03335888Eh |
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 | -2044.68924692 | Eh |
| Nuclear Repulsion | 2695.39798025 | Eh |
| Electronic Energy | -4740.08722717 | Eh |
| One Electron Energy | -8161.07372004 | Eh |
| Two Electron Energy | 3420.98649287 | Eh |
| Potential Energy | -4083.39640287 | Eh |
| Kinetic Energy | 2038.70715595 | Eh |
| Virial Ratio | 2.00293426 | |
| Dispersion correction | -0.024147720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.44099 | -22.62243 | -1.18144 |
| y | 0.22575 | -1.23757 | -1.01182 |
| z | -7.31420 | 6.84023 | -0.47397 |
| μ [Debye] | 4.13324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68924692 | Eh |
| Final Single Point Energy | -2044.71339464 | |
| CPCM Dielectric | -0.03335888 | Eh |
| Nuclear Repulsion | 2695.39798025 | Eh |
| Dispersion correction | -0.024147720 | Eh |
Report data
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