GENERAL INFO
| Title: | imibenconazole_trans_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208508 |
| 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 | 1.721832 |
| Cl2 | C21 | 1.732800 |
| Cl3 | C24 | 1.729828 |
| S4 | C10 | 1.813132 |
| S4 | C11 | 1.764044 |
| N5 | C9 | 1.433151 |
| N5 | N7 | 1.336707 |
| N5 | C18 | 1.332341 |
| N6 | C15 | 1.379964 |
| N6 | C11 | 1.259114 |
| N7 | C25 | 1.305729 |
| N8 | C25 | 1.346705 |
| N8 | C18 | 1.309280 |
| C9 | C11 | 1.516597 |
| C9 | H27 | 1.091145 |
| C9 | H26 | 1.089151 |
| C10 | C12 | 1.500834 |
| C10 | H29 | 1.093410 |
| C10 | H28 | 1.088266 |
| C12 | C13 | 1.390815 |
| C12 | C14 | 1.390497 |
| C13 | C16 | 1.385310 |
| C13 | H30 | 1.083154 |
| C14 | C17 | 1.385818 |
| C14 | H31 | 1.082771 |
| C15 | C19 | 1.397457 |
| C15 | C20 | 1.393622 |
| C16 | C21 | 1.384610 |
| C16 | H32 | 1.081271 |
| C17 | C21 | 1.384866 |
| C17 | H33 | 1.081300 |
| C18 | H34 | 1.078058 |
| C19 | C22 | 1.382014 |
| C20 | C23 | 1.384815 |
| C20 | H35 | 1.082598 |
| C22 | C24 | 1.385566 |
| C22 | H36 | 1.080902 |
| C23 | C24 | 1.384960 |
| C23 | H37 | 1.080881 |
| C25 | H38 | 1.078560 |
Solvation input
| CPCM Dielectric | -0.03298592Eh |
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 | -2653.52746991 | Eh |
| Nuclear Repulsion | 2817.76053996 | Eh |
| Electronic Energy | -5471.28800987 | Eh |
| One Electron Energy | -9250.66335508 | Eh |
| Two Electron Energy | 3779.37534521 | Eh |
| Potential Energy | -5300.78350740 | Eh |
| Kinetic Energy | 2647.25603749 | Eh |
| Virial Ratio | 2.00236903 | |
| Dispersion correction | -0.026735944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.10235 | -3.91657 | -1.81422 |
| y | 19.06924 | -18.07415 | 0.99508 |
| z | -6.87116 | 4.87432 | -1.99684 |
| μ [Debye] | 7.30914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52746991 | Eh |
| Final Single Point Energy | -2653.55420585 | |
| CPCM Dielectric | -0.03298592 | Eh |
| Nuclear Repulsion | 2817.76053996 | Eh |
| Dispersion correction | -0.026735944 | Eh |
Report data
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