GENERAL INFO
| Title: | imibenconazole_cis_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208821 |
| 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 | 1.730966 |
| Cl2 | C21 | 1.732930 |
| Cl3 | C24 | 1.729673 |
| S4 | C10 | 1.817430 |
| S4 | C11 | 1.750184 |
| N5 | C9 | 1.434345 |
| N5 | C18 | 1.337077 |
| N5 | N7 | 1.334601 |
| N6 | C15 | 1.384566 |
| N6 | C11 | 1.258467 |
| N7 | C25 | 1.307788 |
| N8 | C25 | 1.349189 |
| N8 | C18 | 1.308279 |
| C9 | C11 | 1.516122 |
| C9 | H26 | 1.090935 |
| C9 | H27 | 1.090915 |
| C10 | C12 | 1.498983 |
| C10 | H28 | 1.091483 |
| C10 | H29 | 1.089344 |
| C12 | C13 | 1.392283 |
| C12 | C14 | 1.390277 |
| C13 | C16 | 1.385016 |
| C13 | H30 | 1.083596 |
| C14 | C17 | 1.387421 |
| C14 | H31 | 1.081661 |
| C15 | C19 | 1.396185 |
| C15 | C20 | 1.395174 |
| C16 | C21 | 1.386959 |
| C16 | H32 | 1.081582 |
| C17 | C21 | 1.384800 |
| C17 | H33 | 1.081730 |
| C18 | H34 | 1.079062 |
| C19 | C22 | 1.384814 |
| C20 | C23 | 1.381746 |
| C20 | H35 | 1.081790 |
| C22 | C24 | 1.383344 |
| C22 | H36 | 1.081232 |
| C23 | C24 | 1.385940 |
| C23 | H37 | 1.081366 |
| C25 | H38 | 1.078735 |
Solvation input
| CPCM Dielectric | -0.02619201Eh |
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 | -2653.54185036 | Eh |
| Nuclear Repulsion | 2763.50400129 | Eh |
| Electronic Energy | -5417.04585166 | Eh |
| One Electron Energy | -9143.03565908 | Eh |
| Two Electron Energy | 3725.98980742 | Eh |
| Potential Energy | -5300.76146549 | Eh |
| Kinetic Energy | 2647.21961513 | Eh |
| Virial Ratio | 2.00238825 | |
| Dispersion correction | -0.025086000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.81020 | -6.93852 | 0.87168 |
| y | -11.51662 | 9.99109 | -1.52553 |
| z | -1.57287 | 2.86414 | 1.29127 |
| μ [Debye] | 5.54232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54185036 | Eh |
| Final Single Point Energy | -2653.56693636 | |
| CPCM Dielectric | -0.02619201 | Eh |
| Nuclear Repulsion | 2763.50400129 | Eh |
| Dispersion correction | -0.025086000 | Eh |
Report data
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