GENERAL INFO
| Title: | imibenconazole_trans_CONF133_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208680 |
| 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 | 1.723369 |
| Cl2 | C21 | 1.726602 |
| Cl3 | C24 | 1.725818 |
| S4 | C10 | 1.821170 |
| S4 | C11 | 1.750557 |
| N5 | C9 | 1.437980 |
| N5 | C18 | 1.341171 |
| N5 | N7 | 1.335033 |
| N6 | C15 | 1.386877 |
| N6 | C11 | 1.260695 |
| N7 | C25 | 1.310809 |
| N8 | C25 | 1.348246 |
| N8 | C18 | 1.306682 |
| C9 | C11 | 1.518195 |
| C9 | H26 | 1.091275 |
| C9 | H27 | 1.089252 |
| C10 | C12 | 1.497192 |
| C10 | H28 | 1.089717 |
| C10 | H29 | 1.089427 |
| C12 | C14 | 1.390793 |
| C12 | C13 | 1.389913 |
| C13 | C16 | 1.385556 |
| C13 | H30 | 1.083169 |
| C14 | C17 | 1.384231 |
| C14 | H31 | 1.083089 |
| C15 | C19 | 1.397015 |
| C15 | C20 | 1.394601 |
| C16 | C21 | 1.385523 |
| C16 | H32 | 1.081040 |
| C17 | C21 | 1.386249 |
| C17 | H33 | 1.081071 |
| C18 | H34 | 1.079440 |
| C19 | C22 | 1.383234 |
| C20 | C23 | 1.384444 |
| C20 | H35 | 1.083211 |
| C22 | C24 | 1.385725 |
| C22 | H36 | 1.080684 |
| C23 | C24 | 1.384799 |
| C23 | H37 | 1.080856 |
| C25 | H38 | 1.078497 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51391443 | Eh |
| Nuclear Repulsion | 2560.05670482 | Eh |
| Electronic Energy | -5213.57061925 | Eh |
| One Electron Energy | -8735.43260160 | Eh |
| Two Electron Energy | 3521.86198235 | Eh |
| Potential Energy | -5300.73449126 | Eh |
| Kinetic Energy | 2647.22057682 | Eh |
| Virial Ratio | 2.00237734 | |
| Dispersion correction | -0.019430321 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.69630 | 0.77533 | 0.07903 |
| y | 14.27541 | -14.43654 | -0.16114 |
| z | 1.14155 | -0.66207 | 0.47947 |
| μ [Debye] | 1.30130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51391443 | Eh |
| Final Single Point Energy | -2653.53334475 | |
| Nuclear Repulsion | 2560.05670482 | Eh |
| Dispersion correction | -0.019430321 | Eh |
Report data
This HTML file
