GENERAL INFO
| Title: | imibenconazole_trans_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436779 |
| 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 | 1.729566 |
| Cl2 | C21 | 1.733389 |
| Cl3 | C24 | 1.729901 |
| S4 | C11 | 1.750371 |
| S4 | C10 | 1.815782 |
| N5 | C9 | 1.434936 |
| N5 | C18 | 1.337927 |
| N5 | N7 | 1.333927 |
| N6 | C15 | 1.385919 |
| N6 | C11 | 1.259962 |
| N7 | C25 | 1.306632 |
| N8 | C25 | 1.349320 |
| N8 | C18 | 1.308299 |
| C9 | H26 | 1.090941 |
| C9 | H27 | 1.090449 |
| C9 | C11 | 1.514057 |
| C10 | H28 | 1.092464 |
| C10 | H29 | 1.089153 |
| C10 | C12 | 1.501707 |
| C12 | C14 | 1.390964 |
| C12 | C13 | 1.390430 |
| C13 | H30 | 1.082564 |
| C13 | C16 | 1.386303 |
| C14 | C17 | 1.386185 |
| C14 | H31 | 1.083120 |
| C15 | C19 | 1.394693 |
| C15 | C20 | 1.395902 |
| C16 | H32 | 1.081742 |
| C16 | C21 | 1.385108 |
| C17 | H33 | 1.081731 |
| C17 | C21 | 1.386348 |
| C18 | H34 | 1.079000 |
| C19 | C22 | 1.386295 |
| C20 | H35 | 1.082265 |
| C20 | C23 | 1.381442 |
| C22 | C24 | 1.383745 |
| C22 | H36 | 1.081296 |
| C23 | C24 | 1.386812 |
| C23 | H37 | 1.081238 |
| C25 | H38 | 1.078747 |
Solvation input
| CPCM Dielectric | -0.02586082Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54227842 | Eh |
| Nuclear Repulsion | 2717.66521389 | Eh |
| Electronic Energy | -5371.20749230 | Eh |
| One Electron Energy | -9050.81456025 | Eh |
| Two Electron Energy | 3679.60706795 | Eh |
| Potential Energy | -5300.76508683 | Eh |
| Kinetic Energy | 2647.22280841 | Eh |
| Virial Ratio | 2.00238721 | |
| Dispersion correction | -0.022871037 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.35498 | 5.31040 | -0.04458 |
| y | 17.35603 | -17.31537 | 0.04066 |
| z | 0.70453 | 0.55638 | 1.26092 |
| μ [Debye] | 3.20866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54227842 | Eh |
| Final Single Point Energy | -2653.56514945 | |
| CPCM Dielectric | -0.02586082 | Eh |
| Nuclear Repulsion | 2717.66521389 | Eh |
| Dispersion correction | -0.022871037 | Eh |
Report data
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