GENERAL INFO
| Title: | difenoconazole_RR_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210094 |
| 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 | 1.730035 |
| Cl2 | C27 | 1.731983 |
| O3 | C10 | 1.429738 |
| O3 | C9 | 1.393594 |
| O4 | C12 | 1.417752 |
| O4 | C9 | 1.401727 |
| O5 | C22 | 1.372307 |
| O5 | C19 | 1.364984 |
| N6 | C11 | 1.438070 |
| N6 | N7 | 1.335888 |
| N6 | C20 | 1.333530 |
| N7 | C21 | 1.306826 |
| N8 | C21 | 1.346133 |
| N8 | C20 | 1.309491 |
| C9 | C11 | 1.531490 |
| C9 | C13 | 1.529324 |
| C10 | C12 | 1.534329 |
| C10 | C14 | 1.511533 |
| C10 | H28 | 1.092684 |
| C11 | H30 | 1.090106 |
| C11 | H29 | 1.088718 |
| C12 | H32 | 1.096008 |
| C12 | H31 | 1.088787 |
| C13 | C16 | 1.393776 |
| C13 | C15 | 1.393421 |
| C14 | H33 | 1.091127 |
| C14 | H34 | 1.090733 |
| C14 | H35 | 1.089368 |
| C15 | C17 | 1.386744 |
| C16 | C18 | 1.382958 |
| C16 | H36 | 1.081201 |
| C17 | C19 | 1.384561 |
| C17 | H37 | 1.081736 |
| C18 | C19 | 1.387157 |
| C18 | H38 | 1.081431 |
| C20 | H39 | 1.078180 |
| C21 | H40 | 1.078738 |
| C22 | C23 | 1.388520 |
| C22 | C24 | 1.385884 |
| C23 | C25 | 1.385364 |
| C23 | H41 | 1.082328 |
| C24 | C26 | 1.386329 |
| C24 | H42 | 1.081977 |
| C25 | C27 | 1.386535 |
| C25 | H43 | 1.081171 |
| C26 | C27 | 1.385308 |
| C26 | H44 | 1.081183 |
Solvation input
| CPCM Dielectric | -0.03516305Eh |
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 | -2044.68599833 | Eh |
| Nuclear Repulsion | 2775.91549929 | Eh |
| Electronic Energy | -4820.60149762 | Eh |
| One Electron Energy | -8323.15626696 | Eh |
| Two Electron Energy | 3502.55476934 | Eh |
| Potential Energy | -4083.39882844 | Eh |
| Kinetic Energy | 2038.71283011 | Eh |
| Virial Ratio | 2.00292987 | |
| Dispersion correction | -0.026044503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.44279 | -19.91748 | 0.52530 |
| y | -6.55973 | 4.53452 | -2.02521 |
| z | -4.18891 | 2.56091 | -1.62800 |
| μ [Debye] | 6.73831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68599833 | Eh |
| Final Single Point Energy | -2044.71204283 | |
| CPCM Dielectric | -0.03516305 | Eh |
| Nuclear Repulsion | 2775.91549929 | Eh |
| Dispersion correction | -0.026044503 | Eh |
Report data
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