GENERAL INFO
| Title: | difenoconazole_RS_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438225 |
| 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 | 1.733554 |
| Cl2 | C27 | 1.731955 |
| O3 | C9 | 1.399863 |
| O3 | C10 | 1.429316 |
| O4 | C9 | 1.395596 |
| O4 | C12 | 1.418269 |
| O5 | C19 | 1.363952 |
| O5 | C22 | 1.370242 |
| N6 | N7 | 1.335202 |
| N6 | C11 | 1.436565 |
| N6 | C20 | 1.333248 |
| N7 | C21 | 1.307931 |
| N8 | C20 | 1.309804 |
| N8 | C21 | 1.346642 |
| C9 | C11 | 1.533706 |
| C9 | C13 | 1.527574 |
| C10 | C14 | 1.513376 |
| C10 | H28 | 1.092270 |
| C10 | C12 | 1.524028 |
| C11 | H29 | 1.087884 |
| C11 | H30 | 1.088766 |
| C12 | H32 | 1.095102 |
| C12 | H31 | 1.089052 |
| C13 | C16 | 1.391694 |
| C13 | C15 | 1.394343 |
| C14 | H34 | 1.090625 |
| C14 | H33 | 1.090059 |
| C14 | H35 | 1.091315 |
| C15 | C17 | 1.384093 |
| C16 | H36 | 1.081078 |
| C16 | C18 | 1.385119 |
| C17 | H37 | 1.081841 |
| C17 | C19 | 1.386509 |
| C18 | H38 | 1.081808 |
| C18 | C19 | 1.386636 |
| C20 | H39 | 1.078358 |
| C21 | H40 | 1.078705 |
| C22 | C24 | 1.388359 |
| C22 | C23 | 1.387257 |
| C23 | C25 | 1.385280 |
| C23 | H41 | 1.082060 |
| C24 | H42 | 1.082143 |
| C24 | C26 | 1.386216 |
| C25 | H43 | 1.081219 |
| C25 | C27 | 1.385714 |
| C26 | H44 | 1.081147 |
| C26 | C27 | 1.385959 |
Solvation input
| CPCM Dielectric | -0.03371504Eh |
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 | -2044.68894973 | Eh |
| Nuclear Repulsion | 2698.87335486 | Eh |
| Electronic Energy | -4743.56230459 | Eh |
| One Electron Energy | -8168.06411964 | Eh |
| Two Electron Energy | 3424.50181505 | Eh |
| Potential Energy | -4083.39067590 | Eh |
| Kinetic Energy | 2038.70172617 | Eh |
| Virial Ratio | 2.00293678 | |
| Dispersion correction | -0.024857914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.48090 | -25.82634 | -1.34545 |
| y | 0.72703 | 0.35144 | 1.07847 |
| z | 9.01124 | -8.91897 | 0.09227 |
| μ [Debye] | 4.38918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68894973 | Eh |
| Final Single Point Energy | -2044.71380765 | |
| CPCM Dielectric | -0.03371504 | Eh |
| Nuclear Repulsion | 2698.87335486 | Eh |
| Dispersion correction | -0.024857914 | Eh |
Report data
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