GENERAL INFO
| Title: | imibenconazole_cis_CONF130_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208748 |
| 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 | 1.726360 |
| Cl2 | C21 | 1.732218 |
| Cl3 | C24 | 1.731313 |
| S4 | C10 | 1.818116 |
| S4 | C11 | 1.747252 |
| N5 | C9 | 1.439386 |
| N5 | N7 | 1.336404 |
| N5 | C18 | 1.335050 |
| N6 | C15 | 1.390945 |
| N6 | C11 | 1.264777 |
| N7 | C25 | 1.305896 |
| N8 | C25 | 1.347996 |
| N8 | C18 | 1.308986 |
| C9 | C11 | 1.517511 |
| C9 | H27 | 1.091019 |
| C9 | H26 | 1.089720 |
| C10 | C12 | 1.497815 |
| C10 | H29 | 1.089028 |
| C10 | H28 | 1.088855 |
| C12 | C13 | 1.391373 |
| C12 | C14 | 1.391115 |
| C13 | C16 | 1.386080 |
| C13 | H30 | 1.082879 |
| C14 | C17 | 1.386344 |
| C14 | H31 | 1.082848 |
| C15 | C19 | 1.394540 |
| C15 | C20 | 1.392532 |
| C16 | C21 | 1.386100 |
| C16 | H32 | 1.081256 |
| C17 | C21 | 1.385930 |
| C17 | H33 | 1.081249 |
| C18 | H34 | 1.078590 |
| C19 | C22 | 1.384080 |
| C20 | C23 | 1.383292 |
| C20 | H35 | 1.082200 |
| C22 | C24 | 1.384548 |
| C22 | H36 | 1.081216 |
| C23 | C24 | 1.384530 |
| C23 | H37 | 1.081040 |
| C25 | H38 | 1.078492 |
Solvation input
| CPCM Dielectric | -0.03193301Eh |
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 | -2653.53074813 | Eh |
| Nuclear Repulsion | 2632.50886156 | Eh |
| Electronic Energy | -5286.03960969 | Eh |
| One Electron Energy | -8880.63842441 | Eh |
| Two Electron Energy | 3594.59881472 | Eh |
| Potential Energy | -5300.75987040 | Eh |
| Kinetic Energy | 2647.22912227 | Eh |
| Virial Ratio | 2.00238046 | |
| Dispersion correction | -0.022924915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.41492 | -3.13976 | 1.27516 |
| y | -8.77517 | 7.87925 | -0.89592 |
| z | -3.93537 | 3.00715 | -0.92822 |
| μ [Debye] | 4.61062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53074813 | Eh |
| Final Single Point Energy | -2653.55367304 | |
| CPCM Dielectric | -0.03193301 | Eh |
| Nuclear Repulsion | 2632.50886156 | Eh |
| Dispersion correction | -0.022924915 | Eh |
Report data
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