GENERAL INFO
| Title: | imibenconazole_trans_CONF34_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208659 |
| 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 | 1.719720 |
| Cl2 | C21 | 1.727684 |
| Cl3 | C24 | 1.725364 |
| S4 | C10 | 1.818911 |
| S4 | C11 | 1.748875 |
| N5 | C9 | 1.432933 |
| N5 | C18 | 1.343493 |
| N5 | N7 | 1.335403 |
| N6 | C15 | 1.388678 |
| N6 | C11 | 1.258934 |
| N7 | C25 | 1.309194 |
| N8 | C25 | 1.351281 |
| N8 | C18 | 1.305110 |
| C9 | C11 | 1.520398 |
| C9 | H27 | 1.091692 |
| C9 | H26 | 1.091670 |
| C10 | C12 | 1.499696 |
| C10 | H28 | 1.091715 |
| C10 | H29 | 1.088978 |
| C12 | C13 | 1.391695 |
| C12 | C14 | 1.389572 |
| C13 | C16 | 1.384155 |
| C13 | H30 | 1.083470 |
| C14 | C17 | 1.386653 |
| C14 | H31 | 1.081616 |
| C15 | C19 | 1.394605 |
| C15 | C20 | 1.393216 |
| C16 | C21 | 1.387166 |
| C16 | H32 | 1.081192 |
| C17 | C21 | 1.384590 |
| C17 | H33 | 1.081108 |
| C18 | H34 | 1.079104 |
| C19 | C22 | 1.383898 |
| C20 | C23 | 1.384060 |
| C20 | H35 | 1.083105 |
| C22 | C24 | 1.385327 |
| C22 | H36 | 1.080556 |
| C23 | C24 | 1.385294 |
| C23 | H37 | 1.081053 |
| C25 | H38 | 1.078378 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50892782 | Eh |
| Nuclear Repulsion | 2779.70459164 | Eh |
| Electronic Energy | -5433.21351946 | Eh |
| One Electron Energy | -9175.02314277 | Eh |
| Two Electron Energy | 3741.80962331 | Eh |
| Potential Energy | -5300.74443063 | Eh |
| Kinetic Energy | 2647.23550280 | Eh |
| Virial Ratio | 2.00236980 | |
| Dispersion correction | -0.025727929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.52133 | 6.37913 | -1.14220 |
| y | 14.15561 | -13.42800 | 0.72761 |
| z | -3.16464 | 2.50992 | -0.65472 |
| μ [Debye] | 3.82344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50892782 | Eh |
| Final Single Point Energy | -2653.53465575 | |
| Nuclear Repulsion | 2779.70459164 | Eh |
| Dispersion correction | -0.025727929 | Eh |
Report data
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