GENERAL INFO
| Title: | difenoconazole_RS_CONF157_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438210 |
| 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 | 1.733956 |
| Cl2 | C27 | 1.732375 |
| O3 | C10 | 1.432534 |
| O3 | C9 | 1.401337 |
| O4 | C12 | 1.415849 |
| O4 | C9 | 1.394060 |
| O5 | C22 | 1.372593 |
| O5 | C19 | 1.363672 |
| N6 | N7 | 1.336179 |
| N6 | C11 | 1.438048 |
| N6 | C20 | 1.332823 |
| N7 | C21 | 1.307283 |
| N8 | C21 | 1.346254 |
| N8 | C20 | 1.310127 |
| C9 | C11 | 1.530909 |
| C9 | C13 | 1.529254 |
| C10 | C14 | 1.512735 |
| C10 | H28 | 1.092108 |
| C10 | C12 | 1.524614 |
| C11 | H29 | 1.088758 |
| C11 | H30 | 1.087585 |
| C12 | H32 | 1.095050 |
| C12 | H31 | 1.089186 |
| C13 | C15 | 1.394136 |
| C13 | C16 | 1.391862 |
| C14 | H34 | 1.090600 |
| C14 | H35 | 1.091238 |
| C14 | H33 | 1.090124 |
| C15 | C17 | 1.384802 |
| C16 | C18 | 1.384716 |
| C16 | H36 | 1.080224 |
| C17 | H37 | 1.081780 |
| C17 | C19 | 1.386445 |
| C18 | C19 | 1.386790 |
| C18 | H38 | 1.081491 |
| C20 | H39 | 1.077834 |
| C21 | H40 | 1.078781 |
| C22 | C24 | 1.388285 |
| C22 | C23 | 1.385674 |
| C23 | H41 | 1.081806 |
| C23 | C25 | 1.386333 |
| C24 | C26 | 1.385608 |
| C24 | H42 | 1.082084 |
| C25 | H43 | 1.081030 |
| C25 | C27 | 1.384968 |
| C26 | H44 | 1.081026 |
| C26 | C27 | 1.386081 |
Solvation input
| CPCM Dielectric | -0.03589874Eh |
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 | -2044.68983475 | Eh |
| Nuclear Repulsion | 2696.94557220 | Eh |
| Electronic Energy | -4741.63540696 | Eh |
| One Electron Energy | -8164.35554330 | Eh |
| Two Electron Energy | 3422.72013635 | Eh |
| Potential Energy | -4083.39875794 | Eh |
| Kinetic Energy | 2038.70892319 | Eh |
| Virial Ratio | 2.00293368 | |
| Dispersion correction | -0.024784539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.41326 | -25.01920 | -1.60594 |
| y | -6.01414 | 6.39710 | 0.38296 |
| z | -9.49379 | 8.27580 | -1.21798 |
| μ [Debye] | 5.21483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68983475 | Eh |
| Final Single Point Energy | -2044.71461929 | |
| CPCM Dielectric | -0.03589874 | Eh |
| Nuclear Repulsion | 2696.9455722 | Eh |
| Dispersion correction | -0.024784539 | Eh |
Report data
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