GENERAL INFO
| Title: | imibenconazole_cis_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208701 |
| 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 | 1.729057 |
| Cl2 | C21 | 1.733646 |
| Cl3 | C24 | 1.729686 |
| S4 | C10 | 1.807846 |
| S4 | C11 | 1.759037 |
| N5 | C9 | 1.439830 |
| N5 | N7 | 1.334881 |
| N5 | C18 | 1.332135 |
| N6 | C15 | 1.384225 |
| N6 | C11 | 1.265609 |
| N7 | C25 | 1.307661 |
| N8 | C25 | 1.346250 |
| N8 | C18 | 1.310625 |
| C9 | C11 | 1.515534 |
| C9 | H27 | 1.090493 |
| C9 | H26 | 1.087209 |
| C10 | C12 | 1.501888 |
| C10 | H29 | 1.094121 |
| C10 | H28 | 1.088185 |
| C12 | C14 | 1.391773 |
| C12 | C13 | 1.389304 |
| C13 | C16 | 1.386959 |
| C13 | H30 | 1.082767 |
| C14 | C17 | 1.384382 |
| C14 | H31 | 1.082873 |
| C15 | C20 | 1.396411 |
| C15 | C19 | 1.394646 |
| C16 | C21 | 1.384451 |
| C16 | H32 | 1.081323 |
| C17 | C21 | 1.385143 |
| C17 | H33 | 1.081251 |
| C18 | H34 | 1.078703 |
| C19 | C22 | 1.387698 |
| C20 | C23 | 1.378701 |
| C20 | H35 | 1.081104 |
| C22 | C24 | 1.382090 |
| C22 | H36 | 1.081121 |
| C23 | C24 | 1.386956 |
| C23 | H37 | 1.080553 |
| C25 | H38 | 1.078647 |
Solvation input
| CPCM Dielectric | -0.03030252Eh |
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 | -2653.52540451 | Eh |
| Nuclear Repulsion | 2834.74896342 | Eh |
| Electronic Energy | -5488.27436792 | Eh |
| One Electron Energy | -9284.94622043 | Eh |
| Two Electron Energy | 3796.67185251 | Eh |
| Potential Energy | -5300.77213651 | Eh |
| Kinetic Energy | 2647.24673201 | Eh |
| Virial Ratio | 2.00237177 | |
| Dispersion correction | -0.027513550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.44819 | 1.96337 | -0.48483 |
| y | -15.51800 | 14.88465 | -0.63335 |
| z | 7.42988 | -8.81460 | -1.38472 |
| μ [Debye] | 4.06183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52540451 | Eh |
| Final Single Point Energy | -2653.55291806 | |
| CPCM Dielectric | -0.03030252 | Eh |
| Nuclear Repulsion | 2834.74896342 | Eh |
| Dispersion correction | -0.027513550 | Eh |
Report data
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