GENERAL INFO
| Title: | difenoconazole_RS_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209854 |
| 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 | 1.731475 |
| Cl2 | C27 | 1.732255 |
| O3 | C10 | 1.430961 |
| O3 | C9 | 1.401060 |
| O4 | C12 | 1.414690 |
| O4 | C9 | 1.388311 |
| O5 | C22 | 1.366952 |
| O5 | C19 | 1.360219 |
| N6 | C11 | 1.438011 |
| N6 | C20 | 1.335807 |
| N6 | N7 | 1.334739 |
| N7 | C21 | 1.307774 |
| N8 | C21 | 1.347809 |
| N8 | C20 | 1.309690 |
| C9 | C11 | 1.531600 |
| C9 | C13 | 1.530104 |
| C10 | C12 | 1.534194 |
| C10 | C14 | 1.511728 |
| C10 | H28 | 1.093690 |
| C11 | H29 | 1.090428 |
| C11 | H30 | 1.089048 |
| C12 | H32 | 1.095319 |
| C12 | H31 | 1.090057 |
| C13 | C15 | 1.393520 |
| C13 | C16 | 1.393405 |
| C14 | H35 | 1.091754 |
| C14 | H33 | 1.090767 |
| C14 | H34 | 1.090691 |
| C15 | C17 | 1.386099 |
| C16 | C18 | 1.383310 |
| C16 | H36 | 1.081415 |
| C17 | C19 | 1.385134 |
| C17 | H37 | 1.081994 |
| C18 | C19 | 1.387406 |
| C18 | H38 | 1.081678 |
| C20 | H39 | 1.078581 |
| C21 | H40 | 1.079001 |
| C22 | C23 | 1.388731 |
| C22 | C24 | 1.386368 |
| C23 | C25 | 1.385592 |
| C23 | H41 | 1.082500 |
| C24 | C26 | 1.385925 |
| C24 | H42 | 1.082353 |
| C25 | C27 | 1.386375 |
| C25 | H43 | 1.081478 |
| C26 | C27 | 1.385301 |
| C26 | H44 | 1.081371 |
Solvation input
| CPCM Dielectric | -0.03026615Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69605266 | Eh |
| Nuclear Repulsion | 2751.74376123 | Eh |
| Electronic Energy | -4796.43981390 | Eh |
| One Electron Energy | -8274.71655950 | Eh |
| Two Electron Energy | 3478.27674561 | Eh |
| Potential Energy | -4083.40114519 | Eh |
| Kinetic Energy | 2038.70509253 | Eh |
| Virial Ratio | 2.00293861 | |
| Dispersion correction | -0.025131931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.52911 | -24.70217 | 0.82694 |
| y | 5.80064 | -3.75506 | 2.04558 |
| z | -7.81707 | 6.56836 | -1.24871 |
| μ [Debye] | 6.44410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69605266 | Eh |
| Final Single Point Energy | -2044.72118459 | |
| CPCM Dielectric | -0.03026615 | Eh |
| Nuclear Repulsion | 2751.74376123 | Eh |
| Dispersion correction | -0.025131931 | Eh |
Report data
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