GENERAL INFO
| Title: | imibenconazole_trans_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208666 |
| 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 | 1.725911 |
| Cl2 | C21 | 1.727971 |
| Cl3 | C24 | 1.725306 |
| S4 | C10 | 1.816748 |
| S4 | C11 | 1.749362 |
| N5 | C9 | 1.432903 |
| N5 | C18 | 1.342894 |
| N5 | N7 | 1.336917 |
| N6 | C15 | 1.387878 |
| N6 | C11 | 1.261849 |
| N7 | C25 | 1.309665 |
| N8 | C25 | 1.350382 |
| N8 | C18 | 1.306303 |
| C9 | C11 | 1.518500 |
| C9 | H26 | 1.090794 |
| C9 | H27 | 1.089764 |
| C10 | C12 | 1.501296 |
| C10 | H28 | 1.092289 |
| C10 | H29 | 1.089289 |
| C12 | C13 | 1.390734 |
| C12 | C14 | 1.388737 |
| C13 | C16 | 1.384488 |
| C13 | H30 | 1.083293 |
| C14 | C17 | 1.385389 |
| C14 | H31 | 1.082296 |
| C15 | C19 | 1.397713 |
| C15 | C20 | 1.393172 |
| C16 | C21 | 1.386436 |
| C16 | H32 | 1.081218 |
| C17 | C21 | 1.384052 |
| C17 | H33 | 1.081050 |
| C18 | H34 | 1.079277 |
| C19 | C22 | 1.385278 |
| C20 | C23 | 1.382793 |
| C20 | H35 | 1.081899 |
| C22 | C24 | 1.384213 |
| C22 | H36 | 1.080811 |
| C23 | C24 | 1.386014 |
| C23 | H37 | 1.080863 |
| C25 | H38 | 1.078442 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51081202 | Eh |
| Nuclear Repulsion | 2788.86044283 | Eh |
| Electronic Energy | -5442.37125485 | Eh |
| One Electron Energy | -9193.12531280 | Eh |
| Two Electron Energy | 3750.75405795 | Eh |
| Potential Energy | -5300.74880914 | Eh |
| Kinetic Energy | 2647.23799712 | Eh |
| Virial Ratio | 2.00236957 | |
| Dispersion correction | -0.024678572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.11841 | 0.08741 | 0.20582 |
| y | 14.49132 | -14.98746 | -0.49614 |
| z | 13.82145 | -12.62057 | 1.20088 |
| μ [Debye] | 3.34382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51081202 | Eh |
| Final Single Point Energy | -2653.53549059 | |
| Nuclear Repulsion | 2788.86044283 | Eh |
| Dispersion correction | -0.024678572 | Eh |
Report data
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