GENERAL INFO
| Title: | difenoconazole_RR_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438476 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732993 |
| Cl2 | C27 | 1.732107 |
| O3 | C10 | 1.421607 |
| O3 | C9 | 1.389976 |
| O4 | C12 | 1.419804 |
| O4 | C9 | 1.403334 |
| O5 | C22 | 1.366667 |
| O5 | C19 | 1.360457 |
| N6 | C11 | 1.437469 |
| N6 | C20 | 1.335696 |
| N6 | N7 | 1.333984 |
| N7 | C21 | 1.307274 |
| N8 | C20 | 1.310654 |
| N8 | C21 | 1.348440 |
| C9 | C11 | 1.535294 |
| C9 | C13 | 1.527406 |
| C10 | H28 | 1.091353 |
| C10 | C12 | 1.523800 |
| C10 | C14 | 1.516703 |
| C11 | H29 | 1.087741 |
| C11 | H30 | 1.089780 |
| C12 | H31 | 1.093862 |
| C12 | H32 | 1.091677 |
| C13 | C16 | 1.392074 |
| C13 | C15 | 1.394037 |
| C14 | H35 | 1.091147 |
| C14 | H34 | 1.091026 |
| C14 | H33 | 1.090439 |
| C15 | C17 | 1.384951 |
| C16 | C18 | 1.384618 |
| C16 | H36 | 1.080706 |
| C17 | H37 | 1.082117 |
| C17 | C19 | 1.386151 |
| C18 | H38 | 1.081979 |
| C18 | C19 | 1.387157 |
| C20 | H39 | 1.078530 |
| C21 | H40 | 1.079104 |
| C22 | C24 | 1.387028 |
| C22 | C23 | 1.388872 |
| C23 | C25 | 1.385848 |
| C23 | H41 | 1.082478 |
| C24 | C26 | 1.385534 |
| C24 | H42 | 1.082385 |
| C25 | H43 | 1.081447 |
| C25 | C27 | 1.386141 |
| C26 | C27 | 1.385682 |
| C26 | H44 | 1.081497 |
Solvation input
| CPCM Dielectric | -0.03023773Eh |
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 | -2044.69727251 | Eh |
| Nuclear Repulsion | 2702.52110525 | Eh |
| Electronic Energy | -4747.21837776 | Eh |
| One Electron Energy | -8175.49528391 | Eh |
| Two Electron Energy | 3428.27690615 | Eh |
| Potential Energy | -4083.39902885 | Eh |
| Kinetic Energy | 2038.70175634 | Eh |
| Virial Ratio | 2.00294085 | |
| Dispersion correction | -0.024754821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.56900 | -23.52812 | -0.95913 |
| y | -1.71437 | 0.77969 | -0.93468 |
| z | -9.56901 | 8.19116 | -1.37785 |
| μ [Debye] | 4.88398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69727251 | Eh |
| Final Single Point Energy | -2044.72202733 | |
| CPCM Dielectric | -0.03023773 | Eh |
| Nuclear Repulsion | 2702.52110525 | Eh |
| Dispersion correction | -0.024754821 | Eh |
Report data
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