GENERAL INFO
| Title: | difenoconazole_RR_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466443 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734920 |
| Cl2 | C27 | 1.731887 |
| O3 | C9 | 1.392774 |
| O3 | C10 | 1.433043 |
| O4 | C12 | 1.419341 |
| O4 | C9 | 1.398224 |
| O5 | C19 | 1.361031 |
| O5 | C22 | 1.374452 |
| N6 | C11 | 1.446000 |
| N6 | C20 | 1.313959 |
| N6 | N7 | 1.344713 |
| N7 | C21 | 1.293851 |
| N8 | C20 | 1.324106 |
| N8 | H45 | 1.014184 |
| N8 | C21 | 1.355332 |
| C9 | C11 | 1.532748 |
| C9 | C13 | 1.529484 |
| C10 | C14 | 1.510855 |
| C10 | H28 | 1.092619 |
| C10 | C12 | 1.532572 |
| C11 | H29 | 1.087778 |
| C11 | H30 | 1.089325 |
| C12 | H31 | 1.088597 |
| C12 | H32 | 1.095603 |
| C13 | C16 | 1.393740 |
| C13 | C15 | 1.394039 |
| C14 | H34 | 1.090641 |
| C14 | H33 | 1.091020 |
| C14 | H35 | 1.089529 |
| C15 | C17 | 1.385620 |
| C16 | C18 | 1.382619 |
| C16 | H36 | 1.081046 |
| C17 | C19 | 1.386229 |
| C17 | H37 | 1.081974 |
| C18 | C19 | 1.387482 |
| C18 | H38 | 1.081356 |
| C20 | H39 | 1.077502 |
| C21 | H40 | 1.076662 |
| C22 | C23 | 1.384901 |
| C22 | C24 | 1.387906 |
| C23 | C25 | 1.386527 |
| C23 | H41 | 1.082111 |
| C24 | C26 | 1.385264 |
| C24 | H42 | 1.082560 |
| C25 | H43 | 1.081293 |
| C25 | C27 | 1.385130 |
| C26 | C27 | 1.386995 |
| C26 | H44 | 1.081367 |
Solvation input
| CPCM Dielectric | -0.11469445Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.14060927 | Eh |
| Nuclear Repulsion | 2797.60132738 | Eh |
| Electronic Energy | -4842.74193665 | Eh |
| One Electron Energy | -8343.05094885 | Eh |
| Two Electron Energy | 3500.30901221 | Eh |
| Potential Energy | -4084.17109314 | Eh |
| Kinetic Energy | 2039.03048387 | Eh |
| Virial Ratio | 2.00299658 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.73274 | 14.00932 | -8.72342 |
| y | -10.69131 | 12.72638 | 2.03508 |
| z | 0.50784 | 0.19840 | 0.70625 |
| μ [Debye] | 22.83921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14060927 | Eh |
| Dispersion correction | -0.02649585 | Eh |
| Final Single Point Energy | -2045.16710511 | Eh |
| CPCM Dielectric | -0.11469445 | Eh |
| Nuclear Repulsion | 2797.60132738 | Eh |
Report data
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