GENERAL INFO
| Title: | imibenconazole_trans_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436801 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.722388 |
| Cl2 | C21 | 1.734347 |
| Cl3 | C24 | 1.730701 |
| S4 | C11 | 1.742407 |
| S4 | C10 | 1.813010 |
| N5 | N7 | 1.332840 |
| N5 | C18 | 1.336452 |
| N5 | C9 | 1.440760 |
| N6 | C11 | 1.261659 |
| N6 | C15 | 1.389363 |
| N7 | C25 | 1.307615 |
| N8 | C18 | 1.309368 |
| N8 | C25 | 1.348297 |
| C9 | H26 | 1.089659 |
| C9 | H27 | 1.090180 |
| C9 | C11 | 1.516889 |
| C10 | H28 | 1.089636 |
| C10 | H29 | 1.092871 |
| C10 | C12 | 1.501524 |
| C12 | C13 | 1.390387 |
| C12 | C14 | 1.389588 |
| C13 | H30 | 1.082849 |
| C13 | C16 | 1.385488 |
| C14 | H31 | 1.082686 |
| C14 | C17 | 1.385740 |
| C15 | C20 | 1.393020 |
| C15 | C19 | 1.396924 |
| C16 | C21 | 1.385649 |
| C16 | H32 | 1.081708 |
| C17 | H33 | 1.081567 |
| C17 | C21 | 1.384188 |
| C18 | H34 | 1.078909 |
| C19 | C22 | 1.384610 |
| C20 | H35 | 1.082418 |
| C20 | C23 | 1.384777 |
| C22 | C24 | 1.385226 |
| C22 | H36 | 1.081288 |
| C23 | C24 | 1.384857 |
| C23 | H37 | 1.081298 |
| C25 | H38 | 1.078945 |
Solvation input
| CPCM Dielectric | -0.02843179Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54004514 | Eh |
| Nuclear Repulsion | 2843.91790983 | Eh |
| Electronic Energy | -5497.45795496 | Eh |
| One Electron Energy | -9304.33463722 | Eh |
| Two Electron Energy | 3806.87668226 | Eh |
| Potential Energy | -5300.77371132 | Eh |
| Kinetic Energy | 2647.23366619 | Eh |
| Virial Ratio | 2.00238225 | |
| Dispersion correction | -0.026416238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.49150 | 2.08386 | 0.59236 |
| y | 17.90409 | -16.20494 | 1.69915 |
| z | -8.17017 | 5.71092 | -2.45925 |
| μ [Debye] | 7.74556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54004514 | Eh |
| Final Single Point Energy | -2653.56646137 | |
| CPCM Dielectric | -0.02843179 | Eh |
| Nuclear Repulsion | 2843.91790983 | Eh |
| Dispersion correction | -0.026416238 | Eh |
Report data
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