GENERAL INFO
| Title: | imibenconazole_trans_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208672 |
| 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 | 1.717718 |
| Cl2 | C21 | 1.726985 |
| Cl3 | C24 | 1.724851 |
| S4 | C10 | 1.817862 |
| S4 | C11 | 1.768056 |
| N5 | C9 | 1.441190 |
| N5 | C18 | 1.342500 |
| N5 | N7 | 1.336023 |
| N6 | C15 | 1.380471 |
| N6 | C11 | 1.259362 |
| N7 | C25 | 1.310787 |
| N8 | C25 | 1.350662 |
| N8 | C18 | 1.308669 |
| C9 | C11 | 1.515482 |
| C9 | H27 | 1.089300 |
| C9 | H26 | 1.089159 |
| C10 | C12 | 1.501961 |
| C10 | H29 | 1.093843 |
| C10 | H28 | 1.088981 |
| C12 | C13 | 1.390148 |
| C12 | C14 | 1.389786 |
| C13 | C16 | 1.384566 |
| C13 | H30 | 1.083578 |
| C14 | C17 | 1.385110 |
| C14 | H31 | 1.082856 |
| C15 | C19 | 1.397422 |
| C15 | C20 | 1.393950 |
| C16 | C21 | 1.385277 |
| C16 | H32 | 1.081066 |
| C17 | C21 | 1.385252 |
| C17 | H33 | 1.081246 |
| C18 | H34 | 1.079502 |
| C19 | C22 | 1.382869 |
| C20 | C23 | 1.384155 |
| C20 | H35 | 1.082820 |
| C22 | C24 | 1.385904 |
| C22 | H36 | 1.080757 |
| C23 | C24 | 1.385771 |
| C23 | H37 | 1.080915 |
| C25 | H38 | 1.078638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50645356 | Eh |
| Nuclear Repulsion | 2869.81437649 | Eh |
| Electronic Energy | -5523.32083005 | Eh |
| One Electron Energy | -9354.90603862 | Eh |
| Two Electron Energy | 3831.58520857 | Eh |
| Potential Energy | -5300.73755171 | Eh |
| Kinetic Energy | 2647.23109815 | Eh |
| Virial Ratio | 2.00237054 | |
| Dispersion correction | -0.029061444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.07731 | -1.50070 | 0.57661 |
| y | 18.79926 | -18.68920 | 0.11006 |
| z | -6.18584 | 4.68813 | -1.49771 |
| μ [Debye] | 4.08884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50645356 | Eh |
| Final Single Point Energy | -2653.535515 | |
| Nuclear Repulsion | 2869.81437649 | Eh |
| Dispersion correction | -0.029061444 | Eh |
Report data
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