GENERAL INFO
| Title: | imibenconazole_trans_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436865 |
| 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 | 1.727491 |
| Cl2 | C21 | 1.728166 |
| Cl3 | C24 | 1.726312 |
| S4 | C11 | 1.758143 |
| S4 | C10 | 1.820224 |
| N5 | N7 | 1.335913 |
| N5 | C18 | 1.341506 |
| N5 | C9 | 1.439602 |
| N6 | C11 | 1.256799 |
| N6 | C15 | 1.393509 |
| N7 | C25 | 1.308862 |
| N8 | C18 | 1.306517 |
| N8 | C25 | 1.350281 |
| C9 | H26 | 1.090850 |
| C9 | H27 | 1.089065 |
| C9 | C11 | 1.516233 |
| C10 | C12 | 1.499360 |
| C10 | H28 | 1.091609 |
| C10 | H29 | 1.088678 |
| C12 | C13 | 1.391381 |
| C12 | C14 | 1.388526 |
| C13 | H30 | 1.082971 |
| C13 | C16 | 1.382702 |
| C14 | H31 | 1.082233 |
| C14 | C17 | 1.387389 |
| C15 | C19 | 1.393787 |
| C15 | C20 | 1.392418 |
| C16 | H32 | 1.080859 |
| C16 | C21 | 1.386670 |
| C17 | H33 | 1.081308 |
| C17 | C21 | 1.383838 |
| C18 | H34 | 1.078751 |
| C19 | C22 | 1.385925 |
| C20 | C23 | 1.381865 |
| C20 | H35 | 1.080744 |
| C22 | C24 | 1.383175 |
| C22 | H36 | 1.080526 |
| C23 | C24 | 1.386405 |
| C23 | H37 | 1.080756 |
| C25 | H38 | 1.078457 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50953008 | Eh |
| Nuclear Repulsion | 2804.57720363 | Eh |
| Electronic Energy | -5458.08673371 | Eh |
| One Electron Energy | -9224.86446239 | Eh |
| Two Electron Energy | 3766.77772869 | Eh |
| Potential Energy | -5300.75583739 | Eh |
| Kinetic Energy | 2647.24630731 | Eh |
| Virial Ratio | 2.00236594 | |
| Dispersion correction | -0.026830411 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.07658 | 10.77840 | -0.29819 |
| y | 13.59589 | -13.05282 | 0.54307 |
| z | 0.36445 | 0.58434 | 0.94879 |
| μ [Debye] | 2.88025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50953008 | Eh |
| Final Single Point Energy | -2653.53636049 | |
| Nuclear Repulsion | 2804.57720363 | Eh |
| Dispersion correction | -0.026830411 | Eh |
Report data
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