GENERAL INFO
| Title: | difenoconazole_RS_CONF122_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209832 |
| 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 | 1.733631 |
| Cl2 | C27 | 1.732070 |
| O3 | C10 | 1.431028 |
| O3 | C9 | 1.403429 |
| O4 | C12 | 1.419422 |
| O4 | C9 | 1.396541 |
| O5 | C22 | 1.370446 |
| O5 | C19 | 1.364234 |
| N6 | C11 | 1.438422 |
| N6 | N7 | 1.335535 |
| N6 | C20 | 1.334365 |
| N7 | C21 | 1.307009 |
| N8 | C21 | 1.346275 |
| N8 | C20 | 1.309060 |
| C9 | C11 | 1.535996 |
| C9 | C13 | 1.527857 |
| C10 | C12 | 1.520930 |
| C10 | C14 | 1.513864 |
| C10 | H28 | 1.091867 |
| C11 | H29 | 1.089534 |
| C11 | H30 | 1.088241 |
| C12 | H32 | 1.095201 |
| C12 | H31 | 1.088910 |
| C13 | C15 | 1.393111 |
| C13 | C16 | 1.392760 |
| C14 | H35 | 1.091717 |
| C14 | H34 | 1.090347 |
| C14 | H33 | 1.090210 |
| C15 | C17 | 1.384954 |
| C16 | C18 | 1.384157 |
| C16 | H36 | 1.080754 |
| C17 | C19 | 1.385910 |
| C17 | H37 | 1.081859 |
| C18 | C19 | 1.386796 |
| C18 | H38 | 1.081770 |
| C20 | H39 | 1.078877 |
| C21 | H40 | 1.078644 |
| C22 | C23 | 1.388394 |
| C22 | C24 | 1.387216 |
| C23 | C25 | 1.386194 |
| C23 | H41 | 1.082102 |
| C24 | C26 | 1.385332 |
| C24 | H42 | 1.082017 |
| C25 | C27 | 1.385962 |
| C25 | H43 | 1.081159 |
| C26 | C27 | 1.385738 |
| C26 | H44 | 1.081177 |
Solvation input
| CPCM Dielectric | -0.03534990Eh |
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 | -2044.68749354 | Eh |
| Nuclear Repulsion | 2752.70356647 | Eh |
| Electronic Energy | -4797.39106001 | Eh |
| One Electron Energy | -8276.32534327 | Eh |
| Two Electron Energy | 3478.93428326 | Eh |
| Potential Energy | -4083.39153780 | Eh |
| Kinetic Energy | 2038.70404426 | Eh |
| Virial Ratio | 2.00293493 | |
| Dispersion correction | -0.025274391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.52881 | -24.69818 | 0.83063 |
| y | 1.03099 | 0.67482 | 1.70581 |
| z | 10.42847 | -9.99183 | 0.43664 |
| μ [Debye] | 4.94860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68749354 | Eh |
| Final Single Point Energy | -2044.71276793 | |
| CPCM Dielectric | -0.0353499 | Eh |
| Nuclear Repulsion | 2752.70356647 | Eh |
| Dispersion correction | -0.025274391 | Eh |
Report data
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