GENERAL INFO
| Title: | imibenconazole_trans_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436872 |
| 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 | 1.723446 |
| Cl2 | C21 | 1.728398 |
| Cl3 | C24 | 1.726359 |
| S4 | C10 | 1.820368 |
| S4 | C11 | 1.754487 |
| N5 | N7 | 1.334546 |
| N5 | C9 | 1.437422 |
| N5 | C18 | 1.341003 |
| N6 | C15 | 1.387213 |
| N6 | C11 | 1.257992 |
| N7 | C25 | 1.310226 |
| N8 | C18 | 1.306777 |
| N8 | C25 | 1.348902 |
| C9 | H26 | 1.091944 |
| C9 | H27 | 1.089795 |
| C9 | C11 | 1.516103 |
| C10 | H28 | 1.091733 |
| C10 | H29 | 1.088887 |
| C10 | C12 | 1.499951 |
| C12 | C14 | 1.391032 |
| C12 | C13 | 1.389176 |
| C13 | H30 | 1.082024 |
| C13 | C16 | 1.386186 |
| C14 | C17 | 1.383640 |
| C14 | H31 | 1.083186 |
| C15 | C19 | 1.395393 |
| C15 | C20 | 1.394411 |
| C16 | C21 | 1.384233 |
| C16 | H32 | 1.081004 |
| C17 | H33 | 1.081068 |
| C17 | C21 | 1.386650 |
| C18 | H34 | 1.079394 |
| C19 | C22 | 1.383711 |
| C20 | C23 | 1.384178 |
| C20 | H35 | 1.082550 |
| C22 | C24 | 1.385565 |
| C22 | H36 | 1.080623 |
| C23 | H37 | 1.080874 |
| C23 | C24 | 1.385043 |
| C25 | H38 | 1.078455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51175783 | Eh |
| Nuclear Repulsion | 2763.52505849 | Eh |
| Electronic Energy | -5417.03681633 | Eh |
| One Electron Energy | -9142.81991093 | Eh |
| Two Electron Energy | 3725.78309460 | Eh |
| Potential Energy | -5300.74812005 | Eh |
| Kinetic Energy | 2647.23636222 | Eh |
| Virial Ratio | 2.00237055 | |
| Dispersion correction | -0.024376073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.01419 | 3.02711 | 0.01292 |
| y | 18.62489 | -17.82525 | 0.79964 |
| z | -3.52704 | 4.38516 | 0.85812 |
| μ [Debye] | 2.98155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51175783 | Eh |
| Final Single Point Energy | -2653.53613391 | |
| Nuclear Repulsion | 2763.52505849 | Eh |
| Dispersion correction | -0.024376073 | Eh |
Report data
This HTML file
