GENERAL INFO
| Title: | imibenconazole_trans_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436873 |
| 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 | 1.723328 |
| Cl2 | C21 | 1.728356 |
| Cl3 | C24 | 1.726336 |
| S4 | C10 | 1.820885 |
| S4 | C11 | 1.755197 |
| N5 | N7 | 1.334686 |
| N5 | C9 | 1.437644 |
| N5 | C18 | 1.341037 |
| N6 | C15 | 1.387565 |
| N6 | C11 | 1.257886 |
| N7 | C25 | 1.310166 |
| N8 | C18 | 1.306787 |
| N8 | C25 | 1.348890 |
| C9 | H26 | 1.091916 |
| C9 | H27 | 1.089766 |
| C9 | C11 | 1.516168 |
| C10 | C12 | 1.499632 |
| C10 | H28 | 1.091660 |
| C10 | H29 | 1.088828 |
| C12 | C14 | 1.391291 |
| C12 | C13 | 1.389060 |
| C13 | H30 | 1.082013 |
| C13 | C16 | 1.386520 |
| C14 | C17 | 1.383340 |
| C14 | H31 | 1.083204 |
| C15 | C19 | 1.395422 |
| C15 | C20 | 1.394262 |
| C16 | C21 | 1.384146 |
| C16 | H32 | 1.081038 |
| C17 | H33 | 1.081098 |
| C17 | C21 | 1.386830 |
| C18 | H34 | 1.079391 |
| C19 | C22 | 1.383742 |
| C20 | C23 | 1.384228 |
| C20 | H35 | 1.082472 |
| C22 | C24 | 1.385549 |
| C22 | H36 | 1.080640 |
| C23 | H37 | 1.080873 |
| C23 | C24 | 1.385060 |
| C25 | H38 | 1.078474 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51158633 | Eh |
| Nuclear Repulsion | 2766.51661708 | Eh |
| Electronic Energy | -5420.02820341 | Eh |
| One Electron Energy | -9148.79783501 | Eh |
| Two Electron Energy | 3728.76963160 | Eh |
| Potential Energy | -5300.74772687 | Eh |
| Kinetic Energy | 2647.23614054 | Eh |
| Virial Ratio | 2.00237057 | |
| Dispersion correction | -0.024608169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.75722 | 3.77634 | 0.01912 |
| y | 18.32903 | -17.54029 | 0.78873 |
| z | -3.45769 | 4.30432 | 0.84662 |
| μ [Debye] | 2.94151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51158633 | Eh |
| Final Single Point Energy | -2653.5361945 | |
| Nuclear Repulsion | 2766.51661708 | Eh |
| Dispersion correction | -0.024608169 | Eh |
Report data
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