GENERAL INFO
| Title: | difenoconazole_RR_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466268 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734862 |
| Cl2 | C27 | 1.731589 |
| O3 | C9 | 1.393749 |
| O3 | C10 | 1.430774 |
| O4 | C12 | 1.423703 |
| O4 | C9 | 1.399517 |
| O5 | C19 | 1.355449 |
| O5 | C22 | 1.371776 |
| N6 | N7 | 1.336385 |
| N6 | C20 | 1.324578 |
| N6 | C11 | 1.449210 |
| N7 | C21 | 1.320371 |
| N7 | H45 | 1.015879 |
| N8 | C21 | 1.321935 |
| N8 | C20 | 1.322618 |
| C9 | C13 | 1.522621 |
| C9 | C11 | 1.543415 |
| C10 | H28 | 1.091203 |
| C10 | C12 | 1.517663 |
| C10 | C14 | 1.514497 |
| C11 | H30 | 1.087552 |
| C11 | H29 | 1.091023 |
| C12 | H32 | 1.090010 |
| C12 | H31 | 1.094747 |
| C13 | C16 | 1.394003 |
| C13 | C15 | 1.393479 |
| C14 | H33 | 1.090877 |
| C14 | H34 | 1.091386 |
| C14 | H35 | 1.090374 |
| C15 | C17 | 1.386106 |
| C16 | C18 | 1.381440 |
| C16 | H36 | 1.080527 |
| C17 | H37 | 1.081895 |
| C17 | C19 | 1.387467 |
| C18 | C19 | 1.387775 |
| C18 | H38 | 1.082256 |
| C20 | H39 | 1.079075 |
| C21 | H40 | 1.078516 |
| C22 | C24 | 1.388372 |
| C22 | C23 | 1.384641 |
| C23 | C25 | 1.386799 |
| C23 | H41 | 1.082497 |
| C24 | H42 | 1.082955 |
| C24 | C26 | 1.385051 |
| C25 | C27 | 1.385445 |
| C25 | H43 | 1.081644 |
| C26 | H44 | 1.081680 |
| C26 | C27 | 1.387037 |
Solvation input
| CPCM Dielectric | -0.10586410Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13676145 | Eh |
| Nuclear Repulsion | 2788.67450369 | Eh |
| Electronic Energy | -4833.81126514 | Eh |
| One Electron Energy | -8323.24858853 | Eh |
| Two Electron Energy | 3489.43732340 | Eh |
| Potential Energy | -4084.14812719 | Eh |
| Kinetic Energy | 2039.01136574 | Eh |
| Virial Ratio | 2.00300410 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.33933 | -19.00214 | 8.33719 |
| y | 17.86570 | -16.07852 | 1.78718 |
| z | -6.17727 | 7.20954 | 1.03227 |
| μ [Debye] | 21.83112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13676145 | Eh |
| Dispersion correction | -0.02623639 | Eh |
| Final Single Point Energy | -2045.16299783 | Eh |
| CPCM Dielectric | -0.1058641 | Eh |
| Nuclear Repulsion | 2788.67450369 | Eh |
Report data
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