GENERAL INFO
| Title: | difenoconazole_RS_CONF152_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438212 |
| 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 | 1.733915 |
| Cl2 | C27 | 1.731887 |
| O3 | C9 | 1.394165 |
| O3 | C10 | 1.427434 |
| O4 | C12 | 1.420361 |
| O4 | C9 | 1.407007 |
| O5 | C19 | 1.363130 |
| O5 | C22 | 1.370559 |
| N6 | C20 | 1.334494 |
| N6 | C11 | 1.438664 |
| N6 | N7 | 1.335130 |
| N7 | C21 | 1.307086 |
| N8 | C20 | 1.308900 |
| N8 | C21 | 1.346184 |
| C9 | C11 | 1.537977 |
| C9 | C13 | 1.526748 |
| C10 | H28 | 1.097113 |
| C10 | C14 | 1.506239 |
| C10 | C12 | 1.517124 |
| C11 | H30 | 1.089359 |
| C11 | H29 | 1.088085 |
| C12 | H31 | 1.095466 |
| C12 | H32 | 1.090128 |
| C13 | C15 | 1.393645 |
| C13 | C16 | 1.392211 |
| C14 | H35 | 1.090611 |
| C14 | H33 | 1.089560 |
| C14 | H34 | 1.090012 |
| C15 | C17 | 1.384144 |
| C16 | C18 | 1.384740 |
| C16 | H36 | 1.080584 |
| C17 | H37 | 1.081817 |
| C17 | C19 | 1.386653 |
| C18 | C19 | 1.386680 |
| C18 | H38 | 1.081559 |
| C20 | H39 | 1.078831 |
| C21 | H40 | 1.078614 |
| C22 | C24 | 1.388246 |
| C22 | C23 | 1.387074 |
| C23 | H41 | 1.082044 |
| C23 | C25 | 1.385420 |
| C24 | C26 | 1.386093 |
| C24 | H42 | 1.082115 |
| C25 | H43 | 1.081218 |
| C25 | C27 | 1.385644 |
| C26 | H44 | 1.081111 |
| C26 | C27 | 1.386059 |
Solvation input
| CPCM Dielectric | -0.03539718Eh |
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 | -2044.68778764 | Eh |
| Nuclear Repulsion | 2754.70276930 | Eh |
| Electronic Energy | -4799.39055694 | Eh |
| One Electron Energy | -8280.44702806 | Eh |
| Two Electron Energy | 3481.05647111 | Eh |
| Potential Energy | -4083.39538694 | Eh |
| Kinetic Energy | 2038.70759930 | Eh |
| Virial Ratio | 2.00293332 | |
| Dispersion correction | -0.025088268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.10611 | -24.16251 | 0.94360 |
| y | 0.61735 | 1.03531 | 1.65266 |
| z | -10.34621 | 9.85830 | -0.48791 |
| μ [Debye] | 4.99366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68778764 | Eh |
| Final Single Point Energy | -2044.71287591 | |
| CPCM Dielectric | -0.03539718 | Eh |
| Nuclear Repulsion | 2754.7027693 | Eh |
| Dispersion correction | -0.025088268 | Eh |
Report data
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