GENERAL INFO
| Title: | difenoconazole_RR_CONF111_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438468 |
| 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 | 1.731242 |
| Cl2 | C27 | 1.732070 |
| O3 | C9 | 1.404169 |
| O3 | C10 | 1.432974 |
| O4 | C9 | 1.390349 |
| O4 | C12 | 1.415212 |
| O5 | C19 | 1.363733 |
| O5 | C22 | 1.373545 |
| N6 | C20 | 1.334425 |
| N6 | C11 | 1.438730 |
| N6 | N7 | 1.335649 |
| N7 | C21 | 1.306442 |
| N8 | C20 | 1.309732 |
| N8 | C21 | 1.346549 |
| C9 | C11 | 1.531928 |
| C9 | C13 | 1.530563 |
| C10 | H28 | 1.092937 |
| C10 | C14 | 1.510467 |
| C10 | C12 | 1.532807 |
| C11 | H29 | 1.089452 |
| C11 | H30 | 1.089477 |
| C12 | H31 | 1.088680 |
| C12 | H32 | 1.096937 |
| C13 | C15 | 1.393870 |
| C13 | C16 | 1.394364 |
| C14 | H34 | 1.090864 |
| C14 | H35 | 1.089834 |
| C14 | H33 | 1.091080 |
| C15 | C17 | 1.387441 |
| C16 | C18 | 1.382236 |
| C16 | H36 | 1.081002 |
| C17 | H37 | 1.081833 |
| C17 | C19 | 1.384866 |
| C18 | C19 | 1.387915 |
| C18 | H38 | 1.081421 |
| C20 | H39 | 1.079011 |
| C21 | H40 | 1.078839 |
| C22 | C24 | 1.388495 |
| C22 | C23 | 1.385669 |
| C23 | H41 | 1.082069 |
| C23 | C25 | 1.386708 |
| C24 | H42 | 1.082564 |
| C24 | C26 | 1.385302 |
| C25 | C27 | 1.385429 |
| C25 | H43 | 1.081320 |
| C26 | H44 | 1.081178 |
| C26 | C27 | 1.386972 |
Solvation input
| CPCM Dielectric | -0.03854711Eh |
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 | -2044.68626802 | Eh |
| Nuclear Repulsion | 2772.61781798 | Eh |
| Electronic Energy | -4817.30408601 | Eh |
| One Electron Energy | -8316.02126431 | Eh |
| Two Electron Energy | 3498.71717830 | Eh |
| Potential Energy | -4083.38879683 | Eh |
| Kinetic Energy | 2038.70252881 | Eh |
| Virial Ratio | 2.00293507 | |
| Dispersion correction | -0.026038703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.01622 | -17.65576 | -0.63955 |
| y | -8.40754 | 6.21920 | -2.18834 |
| z | 9.23760 | -7.84653 | 1.39106 |
| μ [Debye] | 6.78851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68626802 | Eh |
| Final Single Point Energy | -2044.71230672 | |
| CPCM Dielectric | -0.03854711 | Eh |
| Nuclear Repulsion | 2772.61781798 | Eh |
| Dispersion correction | -0.026038703 | Eh |
Report data
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