GENERAL INFO
| Title: | imibenconazole_cis_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208781 |
| 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 | 1.721138 |
| Cl2 | C21 | 1.732551 |
| Cl3 | C24 | 1.730187 |
| S4 | C10 | 1.813536 |
| S4 | C11 | 1.766373 |
| N5 | C9 | 1.431901 |
| N5 | N7 | 1.334603 |
| N5 | C18 | 1.334013 |
| N6 | C15 | 1.378678 |
| N6 | C11 | 1.255800 |
| N7 | C25 | 1.306797 |
| N8 | C25 | 1.348083 |
| N8 | C18 | 1.309602 |
| C9 | C11 | 1.517382 |
| C9 | H27 | 1.091329 |
| C9 | H26 | 1.090141 |
| C10 | C12 | 1.501410 |
| C10 | H29 | 1.093991 |
| C10 | H28 | 1.088594 |
| C12 | C14 | 1.390952 |
| C12 | C13 | 1.390258 |
| C13 | C16 | 1.385808 |
| C13 | H30 | 1.082836 |
| C14 | C17 | 1.385204 |
| C14 | H31 | 1.083369 |
| C15 | C19 | 1.397431 |
| C15 | C20 | 1.393997 |
| C16 | C21 | 1.384729 |
| C16 | H32 | 1.081518 |
| C17 | C21 | 1.384703 |
| C17 | H33 | 1.081556 |
| C18 | H34 | 1.078440 |
| C19 | C22 | 1.382320 |
| C20 | C23 | 1.384709 |
| C20 | H35 | 1.082814 |
| C22 | C24 | 1.385683 |
| C22 | H36 | 1.081179 |
| C23 | C24 | 1.385116 |
| C23 | H37 | 1.081218 |
| C25 | H38 | 1.078981 |
Solvation input
| CPCM Dielectric | -0.02901863Eh |
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 | -2653.53853565 | Eh |
| Nuclear Repulsion | 2814.29297753 | Eh |
| Electronic Energy | -5467.83151319 | Eh |
| One Electron Energy | -9243.87936963 | Eh |
| Two Electron Energy | 3776.04785645 | Eh |
| Potential Energy | -5300.77473883 | Eh |
| Kinetic Energy | 2647.23620318 | Eh |
| Virial Ratio | 2.00238072 | |
| Dispersion correction | -0.026552997 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.09729 | 3.82759 | 1.73030 |
| y | -19.11859 | 18.10400 | -1.01459 |
| z | -6.62531 | 4.82814 | -1.79717 |
| μ [Debye] | 6.84549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53853565 | Eh |
| Final Single Point Energy | -2653.56508865 | |
| CPCM Dielectric | -0.02901863 | Eh |
| Nuclear Repulsion | 2814.29297753 | Eh |
| Dispersion correction | -0.026552997 | Eh |
Report data
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