GENERAL INFO
| Title: | imibenconazole_cis_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208711 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721739 |
| Cl2 | C21 | 1.732794 |
| Cl3 | C24 | 1.729775 |
| S4 | C10 | 1.813630 |
| S4 | C11 | 1.764444 |
| N5 | C9 | 1.433129 |
| N5 | N7 | 1.336680 |
| N5 | C18 | 1.332348 |
| N6 | C15 | 1.379986 |
| N6 | C11 | 1.259050 |
| N7 | C25 | 1.305699 |
| N8 | C25 | 1.346750 |
| N8 | C18 | 1.309316 |
| C9 | C11 | 1.516412 |
| C9 | H27 | 1.091274 |
| C9 | H26 | 1.089250 |
| C10 | C12 | 1.500696 |
| C10 | H29 | 1.093483 |
| C10 | H28 | 1.088366 |
| C12 | C13 | 1.390823 |
| C12 | C14 | 1.390464 |
| C13 | C16 | 1.385323 |
| C13 | H30 | 1.083092 |
| C14 | C17 | 1.385780 |
| C14 | H31 | 1.082766 |
| C15 | C19 | 1.397496 |
| C15 | C20 | 1.393600 |
| C16 | C21 | 1.384577 |
| C16 | H32 | 1.081268 |
| C17 | C21 | 1.384890 |
| C17 | H33 | 1.081227 |
| C18 | H34 | 1.077901 |
| C19 | C22 | 1.382004 |
| C20 | C23 | 1.384846 |
| C20 | H35 | 1.082578 |
| C22 | C24 | 1.385610 |
| C22 | H36 | 1.080859 |
| C23 | C24 | 1.384994 |
| C23 | H37 | 1.080904 |
| C25 | H38 | 1.078471 |
Solvation input
| CPCM Dielectric | -0.03301004Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52742433 | Eh |
| Nuclear Repulsion | 2818.31180814 | Eh |
| Electronic Energy | -5471.83923247 | Eh |
| One Electron Energy | -9251.77169071 | Eh |
| Two Electron Energy | 3779.93245824 | Eh |
| Potential Energy | -5300.78344151 | Eh |
| Kinetic Energy | 2647.25601718 | Eh |
| Virial Ratio | 2.00236902 | |
| Dispersion correction | -0.026739753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.71956 | 3.54962 | 1.83006 |
| y | -19.26780 | 18.24279 | -1.02501 |
| z | -6.29501 | 4.30863 | -1.98638 |
| μ [Debye] | 7.34288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52742433 | Eh |
| Final Single Point Energy | -2653.55416408 | |
| CPCM Dielectric | -0.03301004 | Eh |
| Nuclear Repulsion | 2818.31180814 | Eh |
| Dispersion correction | -0.026739753 | Eh |
Report data
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