GENERAL INFO
| Title: | imibenconazole_trans_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208668 |
| 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 | 1.728219 |
| Cl2 | C21 | 1.727077 |
| Cl3 | C24 | 1.726611 |
| S4 | C10 | 1.818065 |
| S4 | C11 | 1.748323 |
| N5 | C9 | 1.437200 |
| N5 | C18 | 1.342510 |
| N5 | N7 | 1.336239 |
| N6 | C15 | 1.392758 |
| N6 | C11 | 1.259771 |
| N7 | C25 | 1.309128 |
| N8 | C25 | 1.351391 |
| N8 | C18 | 1.306215 |
| C9 | C11 | 1.519603 |
| C9 | H26 | 1.092116 |
| C9 | H27 | 1.090167 |
| C10 | C12 | 1.499158 |
| C10 | H28 | 1.091316 |
| C10 | H29 | 1.089299 |
| C12 | C14 | 1.391798 |
| C12 | C13 | 1.389679 |
| C13 | C16 | 1.386859 |
| C13 | H30 | 1.081533 |
| C14 | C17 | 1.383633 |
| C14 | H31 | 1.083649 |
| C15 | C19 | 1.393740 |
| C15 | C20 | 1.392830 |
| C16 | C21 | 1.384524 |
| C16 | H32 | 1.081229 |
| C17 | C21 | 1.387032 |
| C17 | H33 | 1.081135 |
| C18 | H34 | 1.080079 |
| C19 | C22 | 1.384368 |
| C20 | C23 | 1.381487 |
| C20 | H35 | 1.081965 |
| C22 | C24 | 1.382750 |
| C22 | H36 | 1.080564 |
| C23 | C24 | 1.386118 |
| C23 | H37 | 1.080698 |
| C25 | H38 | 1.078325 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51061372 | Eh |
| Nuclear Repulsion | 2758.47323121 | Eh |
| Electronic Energy | -5411.98384492 | Eh |
| One Electron Energy | -9132.44832739 | Eh |
| Two Electron Energy | 3720.46448246 | Eh |
| Potential Energy | -5300.73824009 | Eh |
| Kinetic Energy | 2647.22762637 | Eh |
| Virial Ratio | 2.00237342 | |
| Dispersion correction | -0.025086306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.85530 | 8.77292 | -1.08238 |
| y | 10.31749 | -9.52783 | 0.78966 |
| z | -0.22126 | 0.97534 | 0.75408 |
| μ [Debye] | 3.90788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51061372 | Eh |
| Final Single Point Energy | -2653.53570002 | |
| Nuclear Repulsion | 2758.47323121 | Eh |
| Dispersion correction | -0.025086306 | Eh |
Report data
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