GENERAL INFO
| Title: | difenoconazole_RR_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466307 |
| 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 | 1.733409 |
| Cl2 | C27 | 1.732021 |
| O3 | C9 | 1.391869 |
| O3 | C10 | 1.432386 |
| O4 | C12 | 1.421230 |
| O4 | C9 | 1.396729 |
| O5 | C19 | 1.360088 |
| O5 | C22 | 1.377110 |
| N6 | N7 | 1.337815 |
| N6 | C11 | 1.448490 |
| N6 | C20 | 1.324659 |
| N7 | C21 | 1.318307 |
| N7 | H45 | 1.017049 |
| N8 | C21 | 1.323857 |
| N8 | C20 | 1.322975 |
| C9 | C11 | 1.535416 |
| C9 | C13 | 1.527306 |
| C10 | C12 | 1.537361 |
| C10 | C14 | 1.511682 |
| C10 | H28 | 1.091652 |
| C11 | H30 | 1.087730 |
| C11 | H29 | 1.089717 |
| C12 | H32 | 1.094626 |
| C12 | H31 | 1.088764 |
| C13 | C16 | 1.394373 |
| C13 | C15 | 1.392345 |
| C14 | H33 | 1.090856 |
| C14 | H35 | 1.089818 |
| C14 | H34 | 1.090855 |
| C15 | C17 | 1.386810 |
| C16 | C18 | 1.380710 |
| C16 | H36 | 1.081223 |
| C17 | C19 | 1.387163 |
| C17 | H37 | 1.081669 |
| C18 | C19 | 1.387641 |
| C18 | H38 | 1.081896 |
| C20 | H39 | 1.078606 |
| C21 | H40 | 1.078036 |
| C22 | C23 | 1.383918 |
| C22 | C24 | 1.387236 |
| C23 | H41 | 1.082128 |
| C23 | C25 | 1.387012 |
| C24 | H42 | 1.082670 |
| C24 | C26 | 1.385095 |
| C25 | C27 | 1.385004 |
| C25 | H43 | 1.081189 |
| C26 | C27 | 1.387215 |
| C26 | H44 | 1.081382 |
Solvation input
| CPCM Dielectric | -0.11869968Eh |
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 | -2045.13089967 | Eh |
| Nuclear Repulsion | 2821.04115234 | Eh |
| Electronic Energy | -4866.17205201 | Eh |
| One Electron Energy | -8387.49690263 | Eh |
| Two Electron Energy | 3521.32485062 | Eh |
| Potential Energy | -4084.14011341 | Eh |
| Kinetic Energy | 2039.00921374 | Eh |
| Virial Ratio | 2.00300228 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.67620 | -18.18742 | 7.48878 |
| y | 16.81423 | -15.08400 | 1.73023 |
| z | -8.52293 | 10.15346 | 1.63054 |
| μ [Debye] | 19.97119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13089967 | Eh |
| Dispersion correction | -0.02737854 | Eh |
| Final Single Point Energy | -2045.15827821 | Eh |
| CPCM Dielectric | -0.11869968 | Eh |
| Nuclear Repulsion | 2821.04115234 | Eh |
Report data
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