GENERAL INFO
| Title: | imibenconazole_trans_CONF39_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208655 |
| 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 | 1.715942 |
| Cl2 | C21 | 1.728170 |
| Cl3 | C24 | 1.725631 |
| S4 | C10 | 1.810967 |
| S4 | C11 | 1.742995 |
| N5 | C9 | 1.437000 |
| N5 | C18 | 1.342989 |
| N5 | N7 | 1.335520 |
| N6 | C15 | 1.391403 |
| N6 | C11 | 1.261300 |
| N7 | C25 | 1.309536 |
| N8 | C25 | 1.350252 |
| N8 | C18 | 1.305310 |
| C9 | C11 | 1.520194 |
| C9 | H27 | 1.090686 |
| C9 | H26 | 1.090181 |
| C10 | C12 | 1.503371 |
| C10 | H29 | 1.092767 |
| C10 | H28 | 1.089772 |
| C12 | C14 | 1.389403 |
| C12 | C13 | 1.388966 |
| C13 | C16 | 1.384507 |
| C13 | H30 | 1.082722 |
| C14 | C17 | 1.384962 |
| C14 | H31 | 1.082646 |
| C15 | C19 | 1.396984 |
| C15 | C20 | 1.391886 |
| C16 | C21 | 1.384463 |
| C16 | H32 | 1.081009 |
| C17 | C21 | 1.385557 |
| C17 | H33 | 1.081127 |
| C18 | H34 | 1.079881 |
| C19 | C22 | 1.384400 |
| C20 | C23 | 1.385216 |
| C20 | H35 | 1.082600 |
| C22 | C24 | 1.385707 |
| C22 | H36 | 1.080788 |
| C23 | C24 | 1.384979 |
| C23 | H37 | 1.080866 |
| C25 | H38 | 1.078450 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50815813 | Eh |
| Nuclear Repulsion | 2854.35758382 | Eh |
| Electronic Energy | -5507.86574195 | Eh |
| One Electron Energy | -9324.84773751 | Eh |
| Two Electron Energy | 3816.98199556 | Eh |
| Potential Energy | -5300.75768350 | Eh |
| Kinetic Energy | 2647.24952537 | Eh |
| Virial Ratio | 2.00236420 | |
| Dispersion correction | -0.026875251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.34683 | 1.63161 | 0.28478 |
| y | 17.36817 | -16.25428 | 1.11389 |
| z | -8.63489 | 6.97056 | -1.66433 |
| μ [Debye] | 5.14163 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50815813 | Eh |
| Final Single Point Energy | -2653.53503338 | |
| Nuclear Repulsion | 2854.35758382 | Eh |
| Dispersion correction | -0.026875251 | Eh |
Report data
This HTML file
