GENERAL INFO
| Title: | difenoconazole_RS_CONF131_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209828 |
| 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 | 1.732590 |
| Cl2 | C27 | 1.732263 |
| O3 | C10 | 1.428073 |
| O3 | C9 | 1.397184 |
| O4 | C12 | 1.418071 |
| O4 | C9 | 1.397207 |
| O5 | C22 | 1.371024 |
| O5 | C19 | 1.364006 |
| N6 | C11 | 1.438641 |
| N6 | N7 | 1.335547 |
| N6 | C20 | 1.333583 |
| N7 | C21 | 1.306470 |
| N8 | C21 | 1.346620 |
| N8 | C20 | 1.310969 |
| C9 | C11 | 1.530395 |
| C9 | C13 | 1.527783 |
| C10 | C12 | 1.525517 |
| C10 | C14 | 1.513102 |
| C10 | H28 | 1.092623 |
| C11 | H30 | 1.089732 |
| C11 | H29 | 1.087341 |
| C12 | H32 | 1.094787 |
| C12 | H31 | 1.089241 |
| C13 | C15 | 1.393581 |
| C13 | C16 | 1.392119 |
| C14 | H34 | 1.091181 |
| C14 | H33 | 1.090530 |
| C14 | H35 | 1.089950 |
| C15 | C17 | 1.384885 |
| C16 | C18 | 1.384530 |
| C16 | H36 | 1.080937 |
| C17 | C19 | 1.386188 |
| C17 | H37 | 1.081905 |
| C18 | C19 | 1.386867 |
| C18 | H38 | 1.081505 |
| C20 | H39 | 1.077773 |
| C21 | H40 | 1.078699 |
| C22 | C24 | 1.388576 |
| C22 | C23 | 1.386680 |
| C23 | C25 | 1.385679 |
| C23 | H41 | 1.082018 |
| C24 | C26 | 1.385960 |
| C24 | H42 | 1.082183 |
| C25 | C27 | 1.385452 |
| C25 | H43 | 1.081210 |
| C26 | C27 | 1.386058 |
| C26 | H44 | 1.081148 |
Solvation input
| CPCM Dielectric | -0.03516738Eh |
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 | -2044.68898020 | Eh |
| Nuclear Repulsion | 2696.82174333 | Eh |
| Electronic Energy | -4741.51072353 | Eh |
| One Electron Energy | -8164.09877264 | Eh |
| Two Electron Energy | 3422.58804911 | Eh |
| Potential Energy | -4083.39486613 | Eh |
| Kinetic Energy | 2038.70588592 | Eh |
| Virial Ratio | 2.00293475 | |
| Dispersion correction | -0.024698611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.50035 | -25.14401 | -1.64365 |
| y | -2.22027 | 2.87589 | 0.65563 |
| z | 11.13850 | -9.98357 | 1.15493 |
| μ [Debye] | 5.37114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6889802 | Eh |
| Final Single Point Energy | -2044.71367882 | |
| CPCM Dielectric | -0.03516738 | Eh |
| Nuclear Repulsion | 2696.82174333 | Eh |
| Dispersion correction | -0.024698611 | Eh |
Report data
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