GENERAL INFO
| Title: | imibenconazole_cis_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436939 |
| 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 | 1.728725 |
| Cl2 | C21 | 1.733702 |
| Cl3 | C24 | 1.729623 |
| S4 | C10 | 1.814410 |
| S4 | C11 | 1.751317 |
| N5 | C18 | 1.333949 |
| N5 | C9 | 1.436126 |
| N5 | N7 | 1.334611 |
| N6 | C11 | 1.263007 |
| N6 | C15 | 1.388194 |
| N7 | C25 | 1.305613 |
| N8 | C25 | 1.346363 |
| N8 | C18 | 1.308406 |
| C9 | H27 | 1.089334 |
| C9 | H26 | 1.090597 |
| C9 | C11 | 1.513444 |
| C10 | H29 | 1.088504 |
| C10 | C12 | 1.500389 |
| C10 | H28 | 1.091887 |
| C12 | C14 | 1.391316 |
| C12 | C13 | 1.389926 |
| C13 | H30 | 1.082098 |
| C13 | C16 | 1.387040 |
| C14 | C17 | 1.385635 |
| C14 | H31 | 1.082803 |
| C15 | C20 | 1.395171 |
| C15 | C19 | 1.395249 |
| C16 | H32 | 1.081372 |
| C16 | C21 | 1.384727 |
| C17 | H33 | 1.081389 |
| C17 | C21 | 1.386498 |
| C18 | H34 | 1.079056 |
| C19 | C22 | 1.386275 |
| C20 | H35 | 1.082092 |
| C20 | C23 | 1.381894 |
| C22 | H36 | 1.081098 |
| C22 | C24 | 1.383347 |
| C23 | H37 | 1.080869 |
| C23 | C24 | 1.386747 |
| C25 | H38 | 1.078452 |
Solvation input
| CPCM Dielectric | -0.02947124Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.53066192 | Eh |
| Nuclear Repulsion | 2718.93028464 | Eh |
| Electronic Energy | -5372.46094656 | Eh |
| One Electron Energy | -9053.37509036 | Eh |
| Two Electron Energy | 3680.91414381 | Eh |
| Potential Energy | -5300.78746093 | Eh |
| Kinetic Energy | 2647.25679901 | Eh |
| Virial Ratio | 2.00236995 | |
| Dispersion correction | -0.022713971 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.02468 | -7.01280 | 0.01188 |
| y | -15.90793 | 16.00753 | 0.09959 |
| z | 2.83251 | -1.33552 | 1.49699 |
| μ [Debye] | 3.81358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53066192 | Eh |
| Final Single Point Energy | -2653.55337589 | |
| CPCM Dielectric | -0.02947124 | Eh |
| Nuclear Repulsion | 2718.93028464 | Eh |
| Dispersion correction | -0.022713971 | Eh |
Report data
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