GENERAL INFO
| Title: | difenoconazole_RS_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209869 |
| 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 | 1.732236 |
| Cl2 | C27 | 1.732485 |
| O3 | C10 | 1.430583 |
| O3 | C9 | 1.401557 |
| O4 | C12 | 1.414489 |
| O4 | C9 | 1.389013 |
| O5 | C22 | 1.369324 |
| O5 | C19 | 1.360477 |
| N6 | C11 | 1.437943 |
| N6 | C20 | 1.336427 |
| N6 | N7 | 1.335443 |
| N7 | C21 | 1.308347 |
| N8 | C21 | 1.348148 |
| N8 | C20 | 1.309310 |
| C9 | C11 | 1.532768 |
| C9 | C13 | 1.529776 |
| C10 | C12 | 1.534665 |
| C10 | C14 | 1.512202 |
| C10 | H28 | 1.093697 |
| C11 | H29 | 1.090709 |
| C11 | H30 | 1.089239 |
| C12 | H32 | 1.095168 |
| C12 | H31 | 1.090082 |
| C13 | C16 | 1.394880 |
| C13 | C15 | 1.392705 |
| C14 | H34 | 1.091734 |
| C14 | H35 | 1.090901 |
| C14 | H33 | 1.090630 |
| C15 | C17 | 1.388468 |
| C16 | C18 | 1.381187 |
| C16 | H36 | 1.081346 |
| C17 | C19 | 1.385804 |
| C17 | H37 | 1.081927 |
| C18 | C19 | 1.387123 |
| C18 | H38 | 1.082320 |
| C20 | H39 | 1.078753 |
| C21 | H40 | 1.079214 |
| C22 | C23 | 1.388677 |
| C22 | C24 | 1.386015 |
| C23 | C25 | 1.385075 |
| C23 | H41 | 1.082797 |
| C24 | C26 | 1.386760 |
| C24 | H42 | 1.082373 |
| C25 | C27 | 1.387011 |
| C25 | H43 | 1.081401 |
| C26 | C27 | 1.385329 |
| C26 | H44 | 1.081540 |
Solvation input
| CPCM Dielectric | -0.03019850Eh |
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 | -2044.69604572 | Eh |
| Nuclear Repulsion | 2775.81257582 | Eh |
| Electronic Energy | -4820.50862154 | Eh |
| One Electron Energy | -8323.03126008 | Eh |
| Two Electron Energy | 3502.52263855 | Eh |
| Potential Energy | -4083.38127991 | Eh |
| Kinetic Energy | 2038.68523419 | Eh |
| Virial Ratio | 2.00294838 | |
| Dispersion correction | -0.025294937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.41203 | -29.90427 | 1.50777 |
| y | 8.00190 | -5.85918 | 2.14272 |
| z | -8.34318 | 7.58254 | -0.76064 |
| μ [Debye] | 6.93458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69604572 | Eh |
| Final Single Point Energy | -2044.72134065 | |
| CPCM Dielectric | -0.0301985 | Eh |
| Nuclear Repulsion | 2775.81257582 | Eh |
| Dispersion correction | -0.025294937 | Eh |
Report data
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