GENERAL INFO
| Title: | imibenconazole_cis_CONF126_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208751 |
| 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 | 1.729730 |
| Cl2 | C21 | 1.733262 |
| Cl3 | C24 | 1.729688 |
| S4 | C10 | 1.817616 |
| S4 | C11 | 1.750403 |
| N5 | C9 | 1.439291 |
| N5 | N7 | 1.336299 |
| N5 | C18 | 1.335020 |
| N6 | C15 | 1.389901 |
| N6 | C11 | 1.262613 |
| N7 | C25 | 1.306356 |
| N8 | C25 | 1.347256 |
| N8 | C18 | 1.307919 |
| C9 | C11 | 1.512091 |
| C9 | H27 | 1.090022 |
| C9 | H26 | 1.088719 |
| C10 | C12 | 1.499236 |
| C10 | H28 | 1.091557 |
| C10 | H29 | 1.088456 |
| C12 | C13 | 1.392163 |
| C12 | C14 | 1.390201 |
| C13 | C16 | 1.385433 |
| C13 | H30 | 1.083110 |
| C14 | C17 | 1.387373 |
| C14 | H31 | 1.081491 |
| C15 | C19 | 1.395398 |
| C15 | C20 | 1.393502 |
| C16 | C21 | 1.386816 |
| C16 | H32 | 1.081370 |
| C17 | C21 | 1.384610 |
| C17 | H33 | 1.081364 |
| C18 | H34 | 1.078983 |
| C19 | C22 | 1.385303 |
| C20 | C23 | 1.383078 |
| C20 | H35 | 1.082033 |
| C22 | C24 | 1.384105 |
| C22 | H36 | 1.081133 |
| C23 | C24 | 1.386102 |
| C23 | H37 | 1.080941 |
| C25 | H38 | 1.078281 |
Solvation input
| CPCM Dielectric | -0.02889244Eh |
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 | -2653.52999918 | Eh |
| Nuclear Repulsion | 2692.93462337 | Eh |
| Electronic Energy | -5346.46462255 | Eh |
| One Electron Energy | -9000.70926850 | Eh |
| Two Electron Energy | 3654.24464595 | Eh |
| Potential Energy | -5300.77719817 | Eh |
| Kinetic Energy | 2647.24719900 | Eh |
| Virial Ratio | 2.00237333 | |
| Dispersion correction | -0.022454032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00169 | -5.51572 | 0.48597 |
| y | -15.48730 | 16.06920 | 0.58189 |
| z | 0.85073 | -0.77354 | 0.07720 |
| μ [Debye] | 1.93699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52999918 | Eh |
| Final Single Point Energy | -2653.55245321 | |
| CPCM Dielectric | -0.02889244 | Eh |
| Nuclear Repulsion | 2692.93462337 | Eh |
| Dispersion correction | -0.022454032 | Eh |
Report data
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