GENERAL INFO
| Title: | difenoconazole_RR_CONF130_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465382 |
| 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 | 1.734337 |
| Cl2 | C27 | 1.732096 |
| O3 | C9 | 1.397886 |
| O3 | C10 | 1.432346 |
| O4 | C9 | 1.400638 |
| O4 | C12 | 1.420809 |
| O5 | C22 | 1.376463 |
| O5 | C19 | 1.360660 |
| N6 | N7 | 1.345766 |
| N6 | C20 | 1.314855 |
| N6 | C11 | 1.448048 |
| N7 | C21 | 1.293401 |
| N8 | H45 | 1.014013 |
| N8 | C21 | 1.355743 |
| N8 | C20 | 1.324988 |
| C9 | C11 | 1.543249 |
| C9 | C13 | 1.523087 |
| C10 | C12 | 1.512928 |
| C10 | C14 | 1.506659 |
| C10 | H28 | 1.096299 |
| C11 | H29 | 1.088620 |
| C11 | H30 | 1.087843 |
| C12 | H32 | 1.095997 |
| C12 | H31 | 1.088773 |
| C13 | C15 | 1.393326 |
| C13 | C16 | 1.393953 |
| C14 | H35 | 1.090453 |
| C14 | H33 | 1.089658 |
| C14 | H34 | 1.090142 |
| C15 | C17 | 1.386325 |
| C16 | H36 | 1.080648 |
| C16 | C18 | 1.382108 |
| C17 | H37 | 1.081707 |
| C17 | C19 | 1.387460 |
| C18 | H38 | 1.081953 |
| C18 | C19 | 1.387457 |
| C20 | H39 | 1.078220 |
| C21 | H40 | 1.076699 |
| C22 | C24 | 1.387498 |
| C22 | C23 | 1.384511 |
| C23 | H41 | 1.082131 |
| C23 | C25 | 1.387134 |
| C24 | H42 | 1.082495 |
| C24 | C26 | 1.385009 |
| C25 | C27 | 1.385207 |
| C25 | H43 | 1.081269 |
| C26 | C27 | 1.386943 |
| C26 | H44 | 1.081215 |
Solvation input
| CPCM Dielectric | -0.12312984Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14278998 | Eh |
| Nuclear Repulsion | 2773.08163378 | Eh |
| Electronic Energy | -4818.22442376 | Eh |
| One Electron Energy | -8292.82289234 | Eh |
| Two Electron Energy | 3474.59846857 | Eh |
| Potential Energy | -4084.14924611 | Eh |
| Kinetic Energy | 2039.00645613 | Eh |
| Virial Ratio | 2.00300947 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.45307 | 24.18706 | -5.26601 |
| y | -11.29759 | 15.00513 | 3.70754 |
| z | 9.96534 | -7.06054 | 2.90479 |
| μ [Debye] | 17.95786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14278998 | Eh |
| Dispersion correction | -0.02527225 | Eh |
| Final Single Point Energy | -2045.16806223 | Eh |
| CPCM Dielectric | -0.12312984 | Eh |
| Nuclear Repulsion | 2773.08163378 | Eh |
Report data
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