GENERAL INFO
| Title: | imibenconazole_trans_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436755 |
| 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 | 1.725475 |
| Cl2 | C21 | 1.733942 |
| Cl3 | C24 | 1.731760 |
| S4 | C11 | 1.749951 |
| S4 | C10 | 1.818755 |
| N5 | C9 | 1.437763 |
| N5 | C18 | 1.334725 |
| N5 | N7 | 1.335436 |
| N6 | C11 | 1.261631 |
| N6 | C15 | 1.385890 |
| N7 | C25 | 1.306155 |
| N8 | C18 | 1.308986 |
| N8 | C25 | 1.348093 |
| C9 | H26 | 1.091673 |
| C9 | C11 | 1.512802 |
| C9 | H27 | 1.089960 |
| C10 | C12 | 1.498983 |
| C10 | H28 | 1.088762 |
| C10 | H29 | 1.091933 |
| C12 | C14 | 1.391100 |
| C12 | C13 | 1.389690 |
| C13 | H30 | 1.081710 |
| C13 | C16 | 1.386182 |
| C14 | H31 | 1.083019 |
| C14 | C17 | 1.385413 |
| C15 | C19 | 1.398335 |
| C15 | C20 | 1.393945 |
| C16 | C21 | 1.383742 |
| C16 | H32 | 1.081272 |
| C17 | C21 | 1.385901 |
| C17 | H33 | 1.081329 |
| C18 | H34 | 1.078777 |
| C19 | C22 | 1.384670 |
| C20 | H35 | 1.081757 |
| C20 | C23 | 1.382666 |
| C22 | C24 | 1.382840 |
| C22 | H36 | 1.081064 |
| C23 | C24 | 1.385476 |
| C23 | H37 | 1.080866 |
| C25 | H38 | 1.078382 |
Solvation input
| CPCM Dielectric | -0.03072349Eh |
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 | -2653.52757386 | Eh |
| Nuclear Repulsion | 2860.80310894 | Eh |
| Electronic Energy | -5514.33068280 | Eh |
| One Electron Energy | -9337.97555781 | Eh |
| Two Electron Energy | 3823.64487501 | Eh |
| Potential Energy | -5300.78541509 | Eh |
| Kinetic Energy | 2647.25784123 | Eh |
| Virial Ratio | 2.00236839 | |
| Dispersion correction | -0.027624661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.65280 | -0.41354 | -1.06634 |
| y | 19.35465 | -16.85836 | 2.49629 |
| z | -7.13967 | 6.28816 | -0.85151 |
| μ [Debye] | 7.23124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52757386 | Eh |
| Final Single Point Energy | -2653.55519852 | |
| CPCM Dielectric | -0.03072349 | Eh |
| Nuclear Repulsion | 2860.80310894 | Eh |
| Dispersion correction | -0.027624661 | Eh |
Report data
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