GENERAL INFO
| Title: | imibenconazole_cis_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208804 |
| 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 | 1.725596 |
| Cl2 | C21 | 1.733999 |
| Cl3 | C24 | 1.732301 |
| S4 | C10 | 1.818363 |
| S4 | C11 | 1.752285 |
| N5 | C9 | 1.437343 |
| N5 | C18 | 1.336761 |
| N5 | N7 | 1.334779 |
| N6 | C15 | 1.385185 |
| N6 | C11 | 1.258620 |
| N7 | C25 | 1.307188 |
| N8 | C25 | 1.349516 |
| N8 | C18 | 1.309358 |
| C9 | C11 | 1.513276 |
| C9 | H26 | 1.091875 |
| C9 | H27 | 1.090543 |
| C10 | C12 | 1.499461 |
| C10 | H29 | 1.092224 |
| C10 | H28 | 1.089348 |
| C12 | C14 | 1.391056 |
| C12 | C13 | 1.389893 |
| C13 | C16 | 1.385936 |
| C13 | H30 | 1.082129 |
| C14 | C17 | 1.385531 |
| C14 | H31 | 1.083393 |
| C15 | C19 | 1.397852 |
| C15 | C20 | 1.394048 |
| C16 | C21 | 1.383900 |
| C16 | H32 | 1.081488 |
| C17 | C21 | 1.385858 |
| C17 | H33 | 1.081580 |
| C18 | H34 | 1.079135 |
| C19 | C22 | 1.384866 |
| C20 | C23 | 1.382397 |
| C20 | H35 | 1.082050 |
| C22 | C24 | 1.383033 |
| C22 | H36 | 1.081294 |
| C23 | C24 | 1.385673 |
| C23 | H37 | 1.081057 |
| C25 | H38 | 1.078791 |
Solvation input
| CPCM Dielectric | -0.02722838Eh |
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 | -2653.53898520 | Eh |
| Nuclear Repulsion | 2852.96295672 | Eh |
| Electronic Energy | -5506.50194193 | Eh |
| One Electron Energy | -9322.29014418 | Eh |
| Two Electron Energy | 3815.78820225 | Eh |
| Potential Energy | -5300.76780582 | Eh |
| Kinetic Energy | 2647.22882061 | Eh |
| Virial Ratio | 2.00238369 | |
| Dispersion correction | -0.027400632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.63047 | 0.36861 | 0.99908 |
| y | -19.41587 | 17.03833 | -2.37754 |
| z | -7.21458 | 6.37183 | -0.84275 |
| μ [Debye] | 6.89623 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5389852 | Eh |
| Final Single Point Energy | -2653.56638584 | |
| CPCM Dielectric | -0.02722838 | Eh |
| Nuclear Repulsion | 2852.96295672 | Eh |
| Dispersion correction | -0.027400632 | Eh |
Report data
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