GENERAL INFO
| Title: | difenoconazole_RR_CONF61_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438446 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734747 |
| Cl2 | C27 | 1.732041 |
| O3 | C10 | 1.427139 |
| O3 | C9 | 1.401346 |
| O4 | C9 | 1.402306 |
| O4 | C12 | 1.419425 |
| O5 | C19 | 1.363210 |
| O5 | C22 | 1.372091 |
| N6 | C11 | 1.439346 |
| N6 | C20 | 1.333807 |
| N6 | N7 | 1.335362 |
| N7 | C21 | 1.307044 |
| N8 | C21 | 1.345952 |
| N8 | C20 | 1.309498 |
| C9 | C11 | 1.541269 |
| C9 | C13 | 1.524670 |
| C10 | H28 | 1.090938 |
| C10 | C12 | 1.517109 |
| C10 | C14 | 1.515047 |
| C11 | H29 | 1.089856 |
| C11 | H30 | 1.087765 |
| C12 | H31 | 1.094715 |
| C12 | H32 | 1.089983 |
| C13 | C15 | 1.392304 |
| C13 | C16 | 1.393208 |
| C14 | H33 | 1.090501 |
| C14 | H34 | 1.091081 |
| C14 | H35 | 1.089977 |
| C15 | C17 | 1.387026 |
| C16 | C18 | 1.381913 |
| C16 | H36 | 1.079627 |
| C17 | C19 | 1.386418 |
| C17 | H37 | 1.081689 |
| C18 | C19 | 1.386441 |
| C18 | H38 | 1.081783 |
| C20 | H39 | 1.079023 |
| C21 | H40 | 1.078663 |
| C22 | C24 | 1.388572 |
| C22 | C23 | 1.386117 |
| C23 | C25 | 1.386000 |
| C23 | H41 | 1.081853 |
| C24 | C26 | 1.385761 |
| C24 | H42 | 1.082173 |
| C25 | H43 | 1.081075 |
| C25 | C27 | 1.385296 |
| C26 | C27 | 1.386293 |
| C26 | H44 | 1.081078 |
Solvation input
| CPCM Dielectric | -0.03479356Eh |
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 | -2044.68637380 | Eh |
| Nuclear Repulsion | 2776.57196945 | Eh |
| Electronic Energy | -4821.25834325 | Eh |
| One Electron Energy | -8324.22025636 | Eh |
| Two Electron Energy | 3502.96191310 | Eh |
| Potential Energy | -4083.39646363 | Eh |
| Kinetic Energy | 2038.71008983 | Eh |
| Virial Ratio | 2.00293140 | |
| Dispersion correction | -0.025907223 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.26715 | -26.20941 | 1.05774 |
| y | -4.44421 | 2.65116 | -1.79305 |
| z | -9.05253 | 9.28662 | 0.23410 |
| μ [Debye] | 5.32484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6863738 | Eh |
| Final Single Point Energy | -2044.71228102 | |
| CPCM Dielectric | -0.03479356 | Eh |
| Nuclear Repulsion | 2776.57196945 | Eh |
| Dispersion correction | -0.025907223 | Eh |
Report data
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