GENERAL INFO
| Title: | difenoconazole_RR_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438441 |
| 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 | 1.733809 |
| Cl2 | C27 | 1.732009 |
| O3 | C10 | 1.425431 |
| O3 | C9 | 1.399288 |
| O4 | C9 | 1.403386 |
| O4 | C12 | 1.420010 |
| O5 | C19 | 1.364094 |
| O5 | C22 | 1.370979 |
| N6 | C11 | 1.438584 |
| N6 | C20 | 1.334399 |
| N6 | N7 | 1.335282 |
| N7 | C21 | 1.307275 |
| N8 | C20 | 1.309004 |
| N8 | C21 | 1.346022 |
| C9 | C13 | 1.525524 |
| C9 | C11 | 1.541662 |
| C10 | H28 | 1.090861 |
| C10 | C12 | 1.518155 |
| C10 | C14 | 1.515243 |
| C11 | H30 | 1.088306 |
| C11 | H29 | 1.089728 |
| C12 | H31 | 1.094354 |
| C12 | H32 | 1.090082 |
| C13 | C15 | 1.393093 |
| C13 | C16 | 1.392650 |
| C14 | H33 | 1.090409 |
| C14 | H34 | 1.091142 |
| C14 | H35 | 1.090111 |
| C15 | C17 | 1.384881 |
| C16 | C18 | 1.384079 |
| C16 | H36 | 1.079712 |
| C17 | H37 | 1.081834 |
| C17 | C19 | 1.385961 |
| C18 | H38 | 1.081581 |
| C18 | C19 | 1.386693 |
| C20 | H39 | 1.078877 |
| C21 | H40 | 1.078627 |
| C22 | C24 | 1.388392 |
| C22 | C23 | 1.386889 |
| C23 | H41 | 1.082023 |
| C23 | C25 | 1.385664 |
| C24 | C26 | 1.385934 |
| C24 | H42 | 1.082143 |
| C25 | H43 | 1.081205 |
| C25 | C27 | 1.385593 |
| C26 | H44 | 1.081108 |
| C26 | C27 | 1.386090 |
Solvation input
| CPCM Dielectric | -0.03466472Eh |
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 | -2044.68597839 | Eh |
| Nuclear Repulsion | 2775.21847010 | Eh |
| Electronic Energy | -4819.90444849 | Eh |
| One Electron Energy | -8321.60102726 | Eh |
| Two Electron Energy | 3501.69657877 | Eh |
| Potential Energy | -4083.39607724 | Eh |
| Kinetic Energy | 2038.71009884 | Eh |
| Virial Ratio | 2.00293121 | |
| Dispersion correction | -0.026079378 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.88203 | -20.61885 | 1.26318 |
| y | -4.17386 | 2.47789 | -1.69598 |
| z | -6.85043 | 6.57764 | -0.27279 |
| μ [Debye] | 5.41968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68597839 | Eh |
| Final Single Point Energy | -2044.71205777 | |
| CPCM Dielectric | -0.03466472 | Eh |
| Nuclear Repulsion | 2775.2184701 | Eh |
| Dispersion correction | -0.026079378 | Eh |
Report data
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