GENERAL INFO
| Title: | imibenconazole_trans_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436878 |
| 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 | 1.722286 |
| Cl2 | C21 | 1.728728 |
| Cl3 | C24 | 1.725818 |
| S4 | C11 | 1.763564 |
| S4 | C10 | 1.823193 |
| N5 | C18 | 1.341325 |
| N5 | N7 | 1.336383 |
| N5 | C9 | 1.439355 |
| N6 | C11 | 1.257392 |
| N6 | C15 | 1.389824 |
| N7 | C25 | 1.309523 |
| N8 | C18 | 1.306855 |
| N8 | C25 | 1.349197 |
| C9 | H26 | 1.091829 |
| C9 | H27 | 1.089399 |
| C9 | C11 | 1.516938 |
| C10 | H28 | 1.091271 |
| C10 | C12 | 1.497840 |
| C10 | H29 | 1.088490 |
| C12 | C13 | 1.389027 |
| C12 | C14 | 1.391985 |
| C13 | H30 | 1.082158 |
| C13 | C16 | 1.387446 |
| C14 | H31 | 1.083103 |
| C14 | C17 | 1.382054 |
| C15 | C19 | 1.396871 |
| C15 | C20 | 1.393697 |
| C16 | H32 | 1.081137 |
| C16 | C21 | 1.383338 |
| C17 | H33 | 1.081098 |
| C17 | C21 | 1.387052 |
| C18 | H34 | 1.079173 |
| C19 | C22 | 1.383454 |
| C20 | C23 | 1.384787 |
| C20 | H35 | 1.082516 |
| C22 | C24 | 1.385714 |
| C22 | H36 | 1.080689 |
| C23 | C24 | 1.384538 |
| C23 | H37 | 1.080915 |
| C25 | H38 | 1.078685 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50978661 | Eh |
| Nuclear Repulsion | 2789.94339430 | Eh |
| Electronic Energy | -5443.45318091 | Eh |
| One Electron Energy | -9195.63582125 | Eh |
| Two Electron Energy | 3752.18264034 | Eh |
| Potential Energy | -5300.74548271 | Eh |
| Kinetic Energy | 2647.23569610 | Eh |
| Virial Ratio | 2.00237005 | |
| Dispersion correction | -0.026433525 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.37092 | 7.40934 | 0.03843 |
| y | 16.58993 | -15.83419 | 0.75574 |
| z | -2.79032 | 3.54362 | 0.75329 |
| μ [Debye] | 2.71398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50978661 | Eh |
| Final Single Point Energy | -2653.53622014 | |
| Nuclear Repulsion | 2789.9433943 | Eh |
| Dispersion correction | -0.026433525 | Eh |
Report data
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