GENERAL INFO
| Title: | difenoconazole_RR_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438461 |
| 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 | 1.731917 |
| Cl2 | C27 | 1.732247 |
| O3 | C10 | 1.428819 |
| O3 | C9 | 1.394981 |
| O4 | C9 | 1.399732 |
| O4 | C12 | 1.419142 |
| O5 | C19 | 1.368607 |
| O5 | C22 | 1.370408 |
| N6 | C11 | 1.441394 |
| N6 | C20 | 1.334377 |
| N6 | N7 | 1.336157 |
| N7 | C21 | 1.306526 |
| N8 | C21 | 1.346564 |
| N8 | C20 | 1.310400 |
| C9 | C13 | 1.526844 |
| C9 | C11 | 1.533185 |
| C10 | C14 | 1.511909 |
| C10 | C12 | 1.537137 |
| C10 | H28 | 1.092121 |
| C11 | H29 | 1.089978 |
| C11 | H30 | 1.087319 |
| C12 | H32 | 1.095609 |
| C12 | H31 | 1.088913 |
| C13 | C15 | 1.391464 |
| C13 | C16 | 1.392656 |
| C14 | H33 | 1.089647 |
| C14 | H34 | 1.091016 |
| C14 | H35 | 1.090845 |
| C15 | C17 | 1.385832 |
| C16 | C18 | 1.382217 |
| C16 | H36 | 1.080846 |
| C17 | C19 | 1.383560 |
| C17 | H37 | 1.081734 |
| C18 | H38 | 1.081782 |
| C18 | C19 | 1.386152 |
| C20 | H39 | 1.078157 |
| C21 | H40 | 1.078992 |
| C22 | C23 | 1.387134 |
| C22 | C24 | 1.389583 |
| C23 | H41 | 1.082222 |
| C23 | C25 | 1.385620 |
| C24 | H42 | 1.082869 |
| C24 | C26 | 1.385830 |
| C25 | H43 | 1.081294 |
| C25 | C27 | 1.385986 |
| C26 | H44 | 1.081284 |
| C26 | C27 | 1.385971 |
Solvation input
| CPCM Dielectric | -0.03200570Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68634463 | Eh |
| Nuclear Repulsion | 2818.72550536 | Eh |
| Electronic Energy | -4863.41185000 | Eh |
| One Electron Energy | -8408.51172793 | Eh |
| Two Electron Energy | 3545.09987793 | Eh |
| Potential Energy | -4083.40010271 | Eh |
| Kinetic Energy | 2038.71375808 | Eh |
| Virial Ratio | 2.00292959 | |
| Dispersion correction | -0.027439244 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.56281 | -21.69128 | 1.87152 |
| y | -6.89385 | 5.65572 | -1.23813 |
| z | -9.47675 | 8.14693 | -1.32982 |
| μ [Debye] | 6.63014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68634463 | Eh |
| Final Single Point Energy | -2044.71378388 | |
| CPCM Dielectric | -0.0320057 | Eh |
| Nuclear Repulsion | 2818.72550536 | Eh |
| Dispersion correction | -0.027439244 | Eh |
Report data
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