GENERAL INFO
| Title: | imibenconazole_trans_CONF116_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208685 |
| 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 | 1.723362 |
| Cl2 | C21 | 1.727670 |
| Cl3 | C24 | 1.725813 |
| S4 | C10 | 1.817137 |
| S4 | C11 | 1.750912 |
| N5 | C9 | 1.433565 |
| N5 | C18 | 1.344284 |
| N5 | N7 | 1.336506 |
| N6 | C15 | 1.390718 |
| N6 | C11 | 1.259605 |
| N7 | C25 | 1.309011 |
| N8 | C25 | 1.351635 |
| N8 | C18 | 1.304874 |
| C9 | C11 | 1.516088 |
| C9 | H27 | 1.092490 |
| C9 | H26 | 1.089210 |
| C10 | C12 | 1.499844 |
| C10 | H28 | 1.091845 |
| C10 | H29 | 1.089116 |
| C12 | C13 | 1.391381 |
| C12 | C14 | 1.389607 |
| C13 | C16 | 1.384408 |
| C13 | H30 | 1.083508 |
| C14 | C17 | 1.386623 |
| C14 | H31 | 1.081848 |
| C15 | C19 | 1.395800 |
| C15 | C20 | 1.393635 |
| C16 | C21 | 1.386871 |
| C16 | H32 | 1.081224 |
| C17 | C21 | 1.384815 |
| C17 | H33 | 1.081353 |
| C18 | H34 | 1.079502 |
| C19 | C22 | 1.385834 |
| C20 | C23 | 1.382871 |
| C20 | H35 | 1.082463 |
| C22 | C24 | 1.384156 |
| C22 | H36 | 1.080762 |
| C23 | C24 | 1.386088 |
| C23 | H37 | 1.080890 |
| C25 | H38 | 1.078591 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51136285 | Eh |
| Nuclear Repulsion | 2687.61939851 | Eh |
| Electronic Energy | -5341.13076136 | Eh |
| One Electron Energy | -8990.50527068 | Eh |
| Two Electron Energy | 3649.37450932 | Eh |
| Potential Energy | -5300.73466820 | Eh |
| Kinetic Energy | 2647.22330534 | Eh |
| Virial Ratio | 2.00237534 | |
| Dispersion correction | -0.022121348 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.91444 | 6.30845 | -0.60599 |
| y | 15.45463 | -15.52714 | -0.07251 |
| z | 2.69086 | -3.04006 | -0.34919 |
| μ [Debye] | 1.78726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51136285 | Eh |
| Final Single Point Energy | -2653.5334842 | |
| Nuclear Repulsion | 2687.61939851 | Eh |
| Dispersion correction | -0.022121348 | Eh |
Report data
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