GENERAL INFO
| Title: | imibenconazole_trans_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208663 |
| 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 | 1.726079 |
| Cl2 | C21 | 1.727828 |
| Cl3 | C24 | 1.725029 |
| S4 | C10 | 1.817123 |
| S4 | C11 | 1.749578 |
| N5 | C9 | 1.432869 |
| N5 | C18 | 1.343808 |
| N5 | N7 | 1.336633 |
| N6 | C15 | 1.389030 |
| N6 | C11 | 1.261074 |
| N7 | C25 | 1.309214 |
| N8 | C25 | 1.351109 |
| N8 | C18 | 1.304750 |
| C9 | C11 | 1.514841 |
| C9 | H26 | 1.092107 |
| C9 | H27 | 1.090445 |
| C10 | C12 | 1.500293 |
| C10 | H29 | 1.092105 |
| C10 | H28 | 1.088953 |
| C12 | C13 | 1.390857 |
| C12 | C14 | 1.388625 |
| C13 | C16 | 1.384006 |
| C13 | H30 | 1.083360 |
| C14 | C17 | 1.385734 |
| C14 | H31 | 1.082006 |
| C15 | C19 | 1.397018 |
| C15 | C20 | 1.393932 |
| C16 | C21 | 1.386667 |
| C16 | H32 | 1.081194 |
| C17 | C21 | 1.383843 |
| C17 | H33 | 1.081018 |
| C18 | H34 | 1.079389 |
| C19 | C22 | 1.385744 |
| C20 | C23 | 1.382415 |
| C20 | H35 | 1.081798 |
| C22 | C24 | 1.383815 |
| C22 | H36 | 1.080804 |
| C23 | C24 | 1.386304 |
| C23 | H37 | 1.080930 |
| C25 | H38 | 1.078409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51231116 | Eh |
| Nuclear Repulsion | 2746.84593164 | Eh |
| Electronic Energy | -5400.35824280 | Eh |
| One Electron Energy | -9109.10184891 | Eh |
| Two Electron Energy | 3708.74360611 | Eh |
| Potential Energy | -5300.75033076 | Eh |
| Kinetic Energy | 2647.23801960 | Eh |
| Virial Ratio | 2.00237013 | |
| Dispersion correction | -0.023479307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.94655 | -2.02932 | -0.08277 |
| y | 20.42929 | -20.42533 | 0.00396 |
| z | -3.59603 | 3.14669 | -0.44934 |
| μ [Debye] | 1.16140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51231116 | Eh |
| Final Single Point Energy | -2653.53579047 | |
| Nuclear Repulsion | 2746.84593164 | Eh |
| Dispersion correction | -0.023479307 | Eh |
Report data
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