GENERAL INFO
| Title: | imibenconazole_trans_CONF96_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436836 |
| 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 | 1.728403 |
| Cl2 | C21 | 1.727694 |
| Cl3 | C24 | 1.725293 |
| S4 | C11 | 1.748998 |
| S4 | C10 | 1.817787 |
| N5 | C9 | 1.435143 |
| N5 | N7 | 1.337516 |
| N5 | C18 | 1.343451 |
| N6 | C15 | 1.389057 |
| N6 | C11 | 1.261340 |
| N7 | C25 | 1.309167 |
| N8 | C25 | 1.350923 |
| N8 | C18 | 1.305508 |
| C9 | H27 | 1.090738 |
| C9 | H26 | 1.089707 |
| C9 | C11 | 1.515704 |
| C10 | H29 | 1.089127 |
| C10 | C12 | 1.500081 |
| C10 | H28 | 1.091866 |
| C12 | C13 | 1.391164 |
| C12 | C14 | 1.389285 |
| C13 | H30 | 1.083287 |
| C13 | C16 | 1.384149 |
| C14 | H31 | 1.081788 |
| C14 | C17 | 1.386722 |
| C15 | C19 | 1.395292 |
| C15 | C20 | 1.393621 |
| C16 | H32 | 1.081019 |
| C16 | C21 | 1.386660 |
| C17 | H33 | 1.081195 |
| C17 | C21 | 1.384651 |
| C18 | H34 | 1.079505 |
| C19 | C22 | 1.385122 |
| C20 | H35 | 1.082337 |
| C20 | C23 | 1.382514 |
| C22 | H36 | 1.080689 |
| C22 | C24 | 1.383930 |
| C23 | C24 | 1.386176 |
| C23 | H37 | 1.080718 |
| C25 | H38 | 1.078376 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51236515 | Eh |
| Nuclear Repulsion | 2686.71812481 | Eh |
| Electronic Energy | -5340.23048996 | Eh |
| One Electron Energy | -8988.40572417 | Eh |
| Two Electron Energy | 3648.17523421 | Eh |
| Potential Energy | -5300.74550826 | Eh |
| Kinetic Energy | 2647.23314311 | Eh |
| Virial Ratio | 2.00237199 | |
| Dispersion correction | -0.022301448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.83762 | 5.42791 | -0.40971 |
| y | 15.07849 | -15.51518 | -0.43669 |
| z | 1.70580 | -1.69001 | 0.01579 |
| μ [Debye] | 1.52256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51236515 | Eh |
| Final Single Point Energy | -2653.5346666 | |
| Nuclear Repulsion | 2686.71812481 | Eh |
| Dispersion correction | -0.022301448 | Eh |
Report data
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