GENERAL INFO
| Title: | imibenconazole_trans_CONF93_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436838 |
| 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 | 1.728253 |
| Cl2 | C21 | 1.727799 |
| Cl3 | C24 | 1.725106 |
| S4 | C11 | 1.748788 |
| S4 | C10 | 1.817818 |
| N5 | C9 | 1.435025 |
| N5 | N7 | 1.337434 |
| N5 | C18 | 1.343422 |
| N6 | C15 | 1.388967 |
| N6 | C11 | 1.261432 |
| N7 | C25 | 1.309398 |
| N8 | C25 | 1.350735 |
| N8 | C18 | 1.305700 |
| C9 | H27 | 1.090645 |
| C9 | H26 | 1.089590 |
| C9 | C11 | 1.516026 |
| C10 | H29 | 1.089166 |
| C10 | C12 | 1.500137 |
| C10 | H28 | 1.091835 |
| C12 | C13 | 1.391291 |
| C12 | C14 | 1.389405 |
| C13 | H30 | 1.083358 |
| C13 | C16 | 1.384089 |
| C14 | H31 | 1.081883 |
| C14 | C17 | 1.386726 |
| C15 | C19 | 1.395548 |
| C15 | C20 | 1.393817 |
| C16 | H32 | 1.081091 |
| C16 | C21 | 1.386758 |
| C17 | H33 | 1.081293 |
| C17 | C21 | 1.384736 |
| C18 | H34 | 1.079382 |
| C19 | C22 | 1.385240 |
| C20 | H35 | 1.082371 |
| C20 | C23 | 1.382683 |
| C22 | H36 | 1.080785 |
| C22 | C24 | 1.384143 |
| C23 | C24 | 1.386413 |
| C23 | H37 | 1.080878 |
| C25 | H38 | 1.078402 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51238639 | Eh |
| Nuclear Repulsion | 2685.11800246 | Eh |
| Electronic Energy | -5338.63038885 | Eh |
| One Electron Energy | -8985.21486333 | Eh |
| Two Electron Energy | 3646.58447448 | Eh |
| Potential Energy | -5300.73992027 | Eh |
| Kinetic Energy | 2647.22753388 | Eh |
| Virial Ratio | 2.00237413 | |
| Dispersion correction | -0.022255000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.88573 | 5.49584 | -0.38988 |
| y | 14.89251 | -15.33473 | -0.44222 |
| z | 2.00944 | -2.01847 | -0.00903 |
| μ [Debye] | 1.49868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51238639 | Eh |
| Final Single Point Energy | -2653.53464139 | |
| Nuclear Repulsion | 2685.11800246 | Eh |
| Dispersion correction | -0.022255000 | Eh |
Report data
This HTML file
