GENERAL INFO
| Title: | difenoconazole_RR_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210093 |
| 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 | 1.734415 |
| Cl2 | C27 | 1.731940 |
| O3 | C10 | 1.424560 |
| O3 | C9 | 1.396109 |
| O4 | C12 | 1.419030 |
| O4 | C9 | 1.403364 |
| O5 | C22 | 1.371930 |
| O5 | C19 | 1.364088 |
| N6 | C11 | 1.437951 |
| N6 | N7 | 1.336474 |
| N6 | C20 | 1.333919 |
| N7 | C21 | 1.306903 |
| N8 | C21 | 1.346688 |
| N8 | C20 | 1.309916 |
| C9 | C11 | 1.536650 |
| C9 | C13 | 1.524766 |
| C10 | C12 | 1.519643 |
| C10 | C14 | 1.515532 |
| C10 | H28 | 1.090853 |
| C11 | H29 | 1.088708 |
| C11 | H30 | 1.088353 |
| C12 | H31 | 1.094655 |
| C12 | H32 | 1.090543 |
| C13 | C15 | 1.392927 |
| C13 | C16 | 1.392773 |
| C14 | H33 | 1.091043 |
| C14 | H35 | 1.090504 |
| C14 | H34 | 1.089943 |
| C15 | C17 | 1.387067 |
| C16 | C18 | 1.382264 |
| C16 | H36 | 1.080128 |
| C17 | C19 | 1.386603 |
| C17 | H37 | 1.081802 |
| C18 | C19 | 1.386101 |
| C18 | H38 | 1.081760 |
| C20 | H39 | 1.077893 |
| C21 | H40 | 1.078593 |
| C22 | C24 | 1.388645 |
| C22 | C23 | 1.386417 |
| C23 | C25 | 1.385880 |
| C23 | H41 | 1.081956 |
| C24 | C26 | 1.385792 |
| C24 | H42 | 1.082227 |
| C25 | C27 | 1.385497 |
| C25 | H43 | 1.081123 |
| C26 | C27 | 1.386179 |
| C26 | H44 | 1.081108 |
Solvation input
| CPCM Dielectric | -0.03177498Eh |
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 | -2044.68712939 | Eh |
| Nuclear Repulsion | 2718.96046226 | Eh |
| Electronic Energy | -4763.64759165 | Eh |
| One Electron Energy | -8208.35006466 | Eh |
| Two Electron Energy | 3444.70247301 | Eh |
| Potential Energy | -4083.39772002 | Eh |
| Kinetic Energy | 2038.71059063 | Eh |
| Virial Ratio | 2.00293153 | |
| Dispersion correction | -0.025094072 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.29268 | -28.67873 | -0.38604 |
| y | -3.69213 | 2.32133 | -1.37079 |
| z | -9.53691 | 8.84801 | -0.68890 |
| μ [Debye] | 4.02110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68712939 | Eh |
| Final Single Point Energy | -2044.71222347 | |
| CPCM Dielectric | -0.03177498 | Eh |
| Nuclear Repulsion | 2718.96046226 | Eh |
| Dispersion correction | -0.025094072 | Eh |
Report data
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