GENERAL INFO
| Title: | difenoconazole_RR_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210132 |
| 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 | 1.732901 |
| Cl2 | C27 | 1.731867 |
| O3 | C10 | 1.424505 |
| O3 | C9 | 1.397214 |
| O4 | C12 | 1.415325 |
| O4 | C9 | 1.397639 |
| O5 | C22 | 1.368811 |
| O5 | C19 | 1.360885 |
| N6 | C11 | 1.437871 |
| N6 | C20 | 1.335959 |
| N6 | N7 | 1.334744 |
| N7 | C21 | 1.307776 |
| N8 | C21 | 1.348624 |
| N8 | C20 | 1.310329 |
| C9 | C11 | 1.534579 |
| C9 | C13 | 1.526235 |
| C10 | C12 | 1.518592 |
| C10 | C14 | 1.508700 |
| C10 | H28 | 1.096867 |
| C11 | H30 | 1.090042 |
| C11 | H29 | 1.087753 |
| C12 | H32 | 1.097362 |
| C12 | H31 | 1.089220 |
| C13 | C15 | 1.393393 |
| C13 | C16 | 1.392499 |
| C14 | H35 | 1.091076 |
| C14 | H34 | 1.091009 |
| C14 | H33 | 1.090165 |
| C15 | C17 | 1.386592 |
| C16 | C18 | 1.382947 |
| C16 | H36 | 1.081055 |
| C17 | C19 | 1.387416 |
| C17 | H37 | 1.082097 |
| C18 | C19 | 1.385855 |
| C18 | H38 | 1.082098 |
| C20 | H39 | 1.078456 |
| C21 | H40 | 1.079150 |
| C22 | C23 | 1.389038 |
| C22 | C24 | 1.385950 |
| C23 | C25 | 1.385017 |
| C23 | H41 | 1.082711 |
| C24 | C26 | 1.386471 |
| C24 | H42 | 1.082388 |
| C25 | C27 | 1.386739 |
| C25 | H43 | 1.081502 |
| C26 | C27 | 1.385464 |
| C26 | H44 | 1.081508 |
Solvation input
| CPCM Dielectric | -0.02984453Eh |
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 | -2044.69916366 | Eh |
| Nuclear Repulsion | 2708.38476797 | Eh |
| Electronic Energy | -4753.08393163 | Eh |
| One Electron Energy | -8187.40449174 | Eh |
| Two Electron Energy | 3434.32056011 | Eh |
| Potential Energy | -4083.39983731 | Eh |
| Kinetic Energy | 2038.70067365 | Eh |
| Virial Ratio | 2.00294231 | |
| Dispersion correction | -0.024203981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.81566 | -30.08207 | -0.26641 |
| y | -3.66637 | 2.62385 | -1.04253 |
| z | -9.24011 | 7.40916 | -1.83094 |
| μ [Debye] | 5.39807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69916366 | Eh |
| Final Single Point Energy | -2044.72336764 | |
| CPCM Dielectric | -0.02984453 | Eh |
| Nuclear Repulsion | 2708.38476797 | Eh |
| Dispersion correction | -0.024203981 | Eh |
Report data
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