GENERAL INFO
| Title: | imibenconazole_trans_CONF118_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208683 |
| 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 | 1.727725 |
| Cl2 | C21 | 1.728087 |
| Cl3 | C24 | 1.724976 |
| S4 | C10 | 1.817798 |
| S4 | C11 | 1.747985 |
| N5 | C9 | 1.435039 |
| N5 | C18 | 1.343419 |
| N5 | N7 | 1.337520 |
| N6 | C15 | 1.388829 |
| N6 | C11 | 1.261446 |
| N7 | C25 | 1.309286 |
| N8 | C25 | 1.350808 |
| N8 | C18 | 1.305630 |
| C9 | C11 | 1.516448 |
| C9 | H27 | 1.090629 |
| C9 | H26 | 1.089702 |
| C10 | C12 | 1.499931 |
| C10 | H28 | 1.091746 |
| C10 | H29 | 1.089144 |
| C12 | C13 | 1.391405 |
| C12 | C14 | 1.389424 |
| C13 | C16 | 1.384012 |
| C13 | H30 | 1.083417 |
| C14 | C17 | 1.386833 |
| C14 | H31 | 1.081815 |
| C15 | C19 | 1.395849 |
| C15 | C20 | 1.393620 |
| C16 | C21 | 1.386738 |
| C16 | H32 | 1.081089 |
| C17 | C21 | 1.384620 |
| C17 | H33 | 1.081272 |
| C18 | H34 | 1.079446 |
| C19 | C22 | 1.385273 |
| C20 | C23 | 1.382766 |
| C20 | H35 | 1.082333 |
| C22 | C24 | 1.384179 |
| C22 | H36 | 1.080802 |
| C23 | C24 | 1.386311 |
| C23 | H37 | 1.080870 |
| C25 | H38 | 1.078428 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51260451 | Eh |
| Nuclear Repulsion | 2680.26556919 | Eh |
| Electronic Energy | -5333.77817370 | Eh |
| One Electron Energy | -8975.50265182 | Eh |
| Two Electron Energy | 3641.72447811 | Eh |
| Potential Energy | -5300.73978536 | Eh |
| Kinetic Energy | 2647.22718084 | Eh |
| Virial Ratio | 2.00237434 | |
| Dispersion correction | -0.022126819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.29860 | 4.92029 | -0.37831 |
| y | 15.05956 | -15.49911 | -0.43955 |
| z | 1.28077 | -1.27816 | 0.00260 |
| μ [Debye] | 1.47408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51260451 | Eh |
| Final Single Point Energy | -2653.53473133 | |
| Nuclear Repulsion | 2680.26556919 | Eh |
| Dispersion correction | -0.022126819 | Eh |
Report data
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