GENERAL INFO
| Title: | difenoconazole_RS_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209809 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730378 |
| Cl2 | C27 | 1.732381 |
| O3 | C10 | 1.424546 |
| O3 | C9 | 1.388150 |
| O4 | C12 | 1.422437 |
| O4 | C9 | 1.404286 |
| O5 | C22 | 1.371267 |
| O5 | C19 | 1.368565 |
| N6 | C11 | 1.438316 |
| N6 | N7 | 1.335914 |
| N6 | C20 | 1.333567 |
| N7 | C21 | 1.306777 |
| N8 | C21 | 1.346287 |
| N8 | C20 | 1.309329 |
| C9 | C13 | 1.529833 |
| C9 | C11 | 1.529750 |
| C10 | C12 | 1.538445 |
| C10 | C14 | 1.507627 |
| C10 | H28 | 1.096073 |
| C11 | H30 | 1.090124 |
| C11 | H29 | 1.088678 |
| C12 | H32 | 1.092309 |
| C12 | H31 | 1.091612 |
| C13 | C16 | 1.394712 |
| C13 | C15 | 1.392636 |
| C14 | H34 | 1.090796 |
| C14 | H33 | 1.089998 |
| C14 | H35 | 1.089985 |
| C15 | C17 | 1.388074 |
| C16 | C18 | 1.381906 |
| C16 | H36 | 1.080951 |
| C17 | C19 | 1.382423 |
| C17 | H37 | 1.081788 |
| C18 | C19 | 1.386894 |
| C18 | H38 | 1.081921 |
| C20 | H39 | 1.078218 |
| C21 | H40 | 1.078705 |
| C22 | C24 | 1.388804 |
| C22 | C23 | 1.386748 |
| C23 | C25 | 1.385838 |
| C23 | H41 | 1.081988 |
| C24 | C26 | 1.385742 |
| C24 | H42 | 1.082243 |
| C25 | C27 | 1.385666 |
| C25 | H43 | 1.081136 |
| C26 | C27 | 1.385909 |
| C26 | H44 | 1.081198 |
Solvation input
| CPCM Dielectric | -0.03372753Eh |
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 | -2044.68678302 | Eh |
| Nuclear Repulsion | 2773.20828929 | Eh |
| Electronic Energy | -4817.89507231 | Eh |
| One Electron Energy | -8317.70920004 | Eh |
| Two Electron Energy | 3499.81412773 | Eh |
| Potential Energy | -4083.40070328 | Eh |
| Kinetic Energy | 2038.71392026 | Eh |
| Virial Ratio | 2.00292972 | |
| Dispersion correction | -0.025435564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.26384 | -26.04519 | 1.21865 |
| y | 10.41747 | -8.01085 | 2.40662 |
| z | 3.80658 | -3.17952 | 0.62706 |
| μ [Debye] | 7.03950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68678302 | Eh |
| Final Single Point Energy | -2044.71221859 | |
| CPCM Dielectric | -0.03372753 | Eh |
| Nuclear Repulsion | 2773.20828929 | Eh |
| Dispersion correction | -0.025435564 | Eh |
Report data
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