GENERAL INFO
| Title: | difenoconazole_RR_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210144 |
| 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 | 1.733295 |
| Cl2 | C27 | 1.732164 |
| O3 | C10 | 1.424551 |
| O3 | C9 | 1.392531 |
| O4 | C12 | 1.415879 |
| O4 | C9 | 1.393343 |
| O5 | C22 | 1.368690 |
| O5 | C19 | 1.360063 |
| N6 | C11 | 1.438000 |
| N6 | C20 | 1.335424 |
| N6 | N7 | 1.334515 |
| N7 | C21 | 1.307185 |
| N8 | C21 | 1.348233 |
| N8 | C20 | 1.310458 |
| C9 | C11 | 1.530108 |
| C9 | C13 | 1.528548 |
| C10 | C12 | 1.536821 |
| C10 | C14 | 1.512960 |
| C10 | H28 | 1.092793 |
| C11 | H29 | 1.088954 |
| C11 | H30 | 1.088601 |
| C12 | H32 | 1.096140 |
| C12 | H31 | 1.089838 |
| C13 | C15 | 1.394235 |
| C13 | C16 | 1.391785 |
| C14 | H34 | 1.091477 |
| C14 | H35 | 1.091318 |
| C14 | H33 | 1.090231 |
| C15 | C17 | 1.384978 |
| C16 | C18 | 1.384147 |
| C16 | H36 | 1.081311 |
| C17 | C19 | 1.386721 |
| C17 | H37 | 1.082067 |
| C18 | C19 | 1.387236 |
| C18 | H38 | 1.081810 |
| C20 | H39 | 1.078330 |
| C21 | H40 | 1.079085 |
| C22 | C24 | 1.388724 |
| C22 | C23 | 1.385881 |
| C23 | C25 | 1.386384 |
| C23 | H41 | 1.082333 |
| C24 | C26 | 1.385163 |
| C24 | H42 | 1.082588 |
| C25 | C27 | 1.385319 |
| C25 | H43 | 1.081363 |
| C26 | C27 | 1.386634 |
| C26 | H44 | 1.081403 |
Solvation input
| CPCM Dielectric | -0.02929381Eh |
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 | -2044.69836480 | Eh |
| Nuclear Repulsion | 2704.84298372 | Eh |
| Electronic Energy | -4749.54134852 | Eh |
| One Electron Energy | -8179.91757976 | Eh |
| Two Electron Energy | 3430.37623124 | Eh |
| Potential Energy | -4083.41022820 | Eh |
| Kinetic Energy | 2038.71186341 | Eh |
| Virial Ratio | 2.00293641 | |
| Dispersion correction | -0.024625771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.75066 | -22.72176 | -0.97110 |
| y | -2.15868 | 0.58300 | -1.57568 |
| z | -8.84230 | 8.12135 | -0.72094 |
| μ [Debye] | 5.04888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6983648 | Eh |
| Final Single Point Energy | -2044.72299057 | |
| CPCM Dielectric | -0.02929381 | Eh |
| Nuclear Repulsion | 2704.84298372 | Eh |
| Dispersion correction | -0.024625771 | Eh |
Report data
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