GENERAL INFO
| Title: | difenoconazole_RR_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465267 |
| 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 | 1.735423 |
| Cl2 | C27 | 1.731590 |
| O3 | C9 | 1.400032 |
| O3 | C10 | 1.436375 |
| O4 | C9 | 1.390394 |
| O4 | C12 | 1.417278 |
| O5 | C19 | 1.358958 |
| O5 | C22 | 1.377784 |
| N6 | C11 | 1.447558 |
| N6 | C20 | 1.324884 |
| N6 | N7 | 1.335805 |
| N7 | C21 | 1.318304 |
| N7 | H45 | 1.016417 |
| N8 | C21 | 1.323442 |
| N8 | C20 | 1.322708 |
| C9 | C13 | 1.529446 |
| C9 | C11 | 1.533813 |
| C10 | C12 | 1.529776 |
| C10 | H28 | 1.092851 |
| C10 | C14 | 1.510053 |
| C11 | H30 | 1.088249 |
| C11 | H29 | 1.089829 |
| C12 | H32 | 1.095670 |
| C12 | H31 | 1.088027 |
| C13 | C16 | 1.393260 |
| C13 | C15 | 1.395299 |
| C14 | H33 | 1.090614 |
| C14 | H34 | 1.090555 |
| C14 | H35 | 1.089619 |
| C15 | C17 | 1.384786 |
| C16 | H36 | 1.080612 |
| C16 | C18 | 1.382933 |
| C17 | C19 | 1.387082 |
| C17 | H37 | 1.082024 |
| C18 | C19 | 1.387760 |
| C18 | H38 | 1.081152 |
| C20 | H39 | 1.078450 |
| C21 | H40 | 1.078306 |
| C22 | C23 | 1.386582 |
| C22 | C24 | 1.384193 |
| C23 | C25 | 1.385336 |
| C23 | H41 | 1.082496 |
| C24 | H42 | 1.082259 |
| C24 | C26 | 1.387171 |
| C25 | H43 | 1.081295 |
| C25 | C27 | 1.386969 |
| C26 | C27 | 1.385642 |
| C26 | H44 | 1.081394 |
Solvation input
| CPCM Dielectric | -0.11580977Eh |
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 | -2045.12993871 | Eh |
| Nuclear Repulsion | 2793.44981940 | Eh |
| Electronic Energy | -4838.57975811 | Eh |
| One Electron Energy | -8332.61943188 | Eh |
| Two Electron Energy | 3494.03967377 | Eh |
| Potential Energy | -4084.15183432 | Eh |
| Kinetic Energy | 2039.02189561 | Eh |
| Virial Ratio | 2.00299558 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.74750 | -11.35316 | 7.39434 |
| y | 12.34742 | -12.75318 | -0.40576 |
| z | -13.37179 | 12.31451 | -1.05728 |
| μ [Debye] | 19.01407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.12993871 | Eh |
| Dispersion correction | -0.02653744 | Eh |
| Final Single Point Energy | -2045.15647615 | Eh |
| CPCM Dielectric | -0.11580977 | Eh |
| Nuclear Repulsion | 2793.4498194 | Eh |
Report data
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