GENERAL INFO
| Title: | imibenconazole_trans_CONF107_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436887 |
| 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 | 1.724329 |
| Cl2 | C21 | 1.727673 |
| Cl3 | C24 | 1.725251 |
| S4 | C10 | 1.822501 |
| S4 | C11 | 1.750269 |
| N5 | N7 | 1.335091 |
| N5 | C18 | 1.341177 |
| N5 | C9 | 1.436543 |
| N6 | C11 | 1.261684 |
| N6 | C15 | 1.391153 |
| N7 | C25 | 1.310557 |
| N8 | C18 | 1.306439 |
| N8 | C25 | 1.348578 |
| C9 | H27 | 1.089094 |
| C9 | H26 | 1.091558 |
| C9 | C11 | 1.519386 |
| C10 | C12 | 1.496571 |
| C10 | H28 | 1.090095 |
| C10 | H29 | 1.089960 |
| C12 | C13 | 1.389736 |
| C12 | C14 | 1.390938 |
| C13 | C16 | 1.385922 |
| C13 | H30 | 1.083566 |
| C14 | H31 | 1.081749 |
| C14 | C17 | 1.384142 |
| C15 | C19 | 1.395347 |
| C15 | C20 | 1.395374 |
| C16 | H32 | 1.081109 |
| C16 | C21 | 1.384952 |
| C17 | C21 | 1.386548 |
| C17 | H33 | 1.081250 |
| C18 | H34 | 1.079380 |
| C19 | C22 | 1.384274 |
| C20 | H35 | 1.082813 |
| C20 | C23 | 1.383563 |
| C22 | C24 | 1.384782 |
| C22 | H36 | 1.080688 |
| C23 | C24 | 1.385118 |
| C23 | H37 | 1.080833 |
| C25 | H38 | 1.078483 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51371637 | Eh |
| Nuclear Repulsion | 2624.70569361 | Eh |
| Electronic Energy | -5278.21940998 | Eh |
| One Electron Energy | -8864.72378916 | Eh |
| Two Electron Energy | 3586.50437918 | Eh |
| Potential Energy | -5300.73258260 | Eh |
| Kinetic Energy | 2647.21886623 | Eh |
| Virial Ratio | 2.00237791 | |
| Dispersion correction | -0.021024885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.29330 | -2.16501 | 0.12829 |
| y | 20.74921 | -20.37992 | 0.36929 |
| z | -0.98718 | 1.21258 | 0.22540 |
| μ [Debye] | 1.14702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51371637 | Eh |
| Final Single Point Energy | -2653.53474126 | |
| Nuclear Repulsion | 2624.70569361 | Eh |
| Dispersion correction | -0.021024885 | Eh |
Report data
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