GENERAL INFO
| Title: | difenoconazole_RS_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209877 |
| 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 | 1.733045 |
| Cl2 | C27 | 1.732623 |
| O3 | C10 | 1.430090 |
| O3 | C9 | 1.398881 |
| O4 | C12 | 1.417839 |
| O4 | C9 | 1.395297 |
| O5 | C22 | 1.366089 |
| O5 | C19 | 1.364460 |
| N6 | C11 | 1.440528 |
| N6 | C20 | 1.336269 |
| N6 | N7 | 1.335153 |
| N7 | C21 | 1.307833 |
| N8 | C21 | 1.348227 |
| N8 | C20 | 1.311148 |
| C9 | C11 | 1.534572 |
| C9 | C13 | 1.527324 |
| C10 | C12 | 1.525680 |
| C10 | C14 | 1.513323 |
| C10 | H28 | 1.092781 |
| C11 | H29 | 1.090551 |
| C11 | H30 | 1.087316 |
| C12 | H32 | 1.095090 |
| C12 | H31 | 1.089575 |
| C13 | C16 | 1.392320 |
| C13 | C15 | 1.392009 |
| C14 | H35 | 1.091951 |
| C14 | H34 | 1.090787 |
| C14 | H33 | 1.090436 |
| C15 | C17 | 1.385914 |
| C16 | C18 | 1.382965 |
| C16 | H36 | 1.080912 |
| C17 | C19 | 1.384482 |
| C17 | H37 | 1.082058 |
| C18 | C19 | 1.386229 |
| C18 | H38 | 1.082232 |
| C20 | H39 | 1.078530 |
| C21 | H40 | 1.079308 |
| C22 | C24 | 1.389528 |
| C22 | C23 | 1.387780 |
| C23 | C25 | 1.385371 |
| C23 | H41 | 1.082513 |
| C24 | C26 | 1.385963 |
| C24 | H42 | 1.082494 |
| C25 | C27 | 1.386047 |
| C25 | H43 | 1.081586 |
| C26 | C27 | 1.385807 |
| C26 | H44 | 1.081630 |
Solvation input
| CPCM Dielectric | -0.02844279Eh |
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 | -2044.69755976 | Eh |
| Nuclear Repulsion | 2776.90211875 | Eh |
| Electronic Energy | -4821.59967852 | Eh |
| One Electron Energy | -8324.85897406 | Eh |
| Two Electron Energy | 3503.25929554 | Eh |
| Potential Energy | -4083.38679149 | Eh |
| Kinetic Energy | 2038.68923172 | Eh |
| Virial Ratio | 2.00294715 | |
| Dispersion correction | -0.025651754 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.25574 | -26.35968 | 1.89606 |
| y | 6.66790 | -4.96660 | 1.70130 |
| z | 10.34387 | -9.51298 | 0.83089 |
| μ [Debye] | 6.81080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69755976 | Eh |
| Final Single Point Energy | -2044.72321152 | |
| CPCM Dielectric | -0.02844279 | Eh |
| Nuclear Repulsion | 2776.90211875 | Eh |
| Dispersion correction | -0.025651754 | Eh |
Report data
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