GENERAL INFO
| Title: | imibenconazole_trans_CONF89_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436840 |
| 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 | 1.723332 |
| Cl2 | C21 | 1.726505 |
| Cl3 | C24 | 1.725760 |
| S4 | C10 | 1.822218 |
| S4 | C11 | 1.761963 |
| N5 | C18 | 1.340479 |
| N5 | N7 | 1.337313 |
| N5 | C9 | 1.442084 |
| N6 | C11 | 1.263924 |
| N6 | C15 | 1.394300 |
| N7 | C25 | 1.311565 |
| N8 | C18 | 1.307756 |
| N8 | C25 | 1.347863 |
| C9 | H26 | 1.088184 |
| C9 | H27 | 1.089848 |
| C9 | C11 | 1.508221 |
| C10 | H29 | 1.088690 |
| C10 | H28 | 1.092825 |
| C10 | C12 | 1.501133 |
| C12 | C13 | 1.391493 |
| C12 | C14 | 1.390898 |
| C13 | H30 | 1.082375 |
| C13 | C16 | 1.383422 |
| C14 | C17 | 1.387267 |
| C14 | H31 | 1.083951 |
| C15 | C20 | 1.390918 |
| C15 | C19 | 1.394928 |
| C16 | H32 | 1.081155 |
| C16 | C21 | 1.387427 |
| C17 | H33 | 1.081116 |
| C17 | C21 | 1.384170 |
| C18 | H34 | 1.079446 |
| C19 | C22 | 1.384218 |
| C20 | H35 | 1.081795 |
| C20 | C23 | 1.383293 |
| C22 | H36 | 1.080687 |
| C22 | C24 | 1.384632 |
| C23 | H37 | 1.080702 |
| C23 | C24 | 1.385083 |
| C25 | H38 | 1.078546 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51200515 | Eh |
| Nuclear Repulsion | 2703.03582864 | Eh |
| Electronic Energy | -5356.54783379 | Eh |
| One Electron Energy | -9021.13921917 | Eh |
| Two Electron Energy | 3664.59138538 | Eh |
| Potential Energy | -5300.73950161 | Eh |
| Kinetic Energy | 2647.22749646 | Eh |
| Virial Ratio | 2.00237400 | |
| Dispersion correction | -0.023032426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.44630 | -2.58158 | -0.13528 |
| y | 22.60702 | -22.24171 | 0.36531 |
| z | 1.99209 | -2.18712 | -0.19503 |
| μ [Debye] | 1.10733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51200515 | Eh |
| Final Single Point Energy | -2653.53503758 | |
| Nuclear Repulsion | 2703.03582864 | Eh |
| Dispersion correction | -0.023032426 | Eh |
Report data
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