GENERAL INFO
| Title: | imibenconazole_trans_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436745 |
| 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 | 1.726035 |
| Cl2 | C21 | 1.734712 |
| Cl3 | C24 | 1.729103 |
| S4 | C11 | 1.749030 |
| S4 | C10 | 1.816988 |
| N5 | N7 | 1.337005 |
| N5 | C18 | 1.334777 |
| N5 | C9 | 1.438069 |
| N6 | C11 | 1.264101 |
| N6 | C15 | 1.389312 |
| N7 | C25 | 1.306121 |
| N8 | C18 | 1.308129 |
| N8 | C25 | 1.346782 |
| C9 | H26 | 1.090272 |
| C9 | H27 | 1.090034 |
| C9 | C11 | 1.512236 |
| C10 | C12 | 1.499959 |
| C10 | H28 | 1.088649 |
| C10 | H29 | 1.091844 |
| C12 | C14 | 1.391175 |
| C12 | C13 | 1.389495 |
| C13 | H30 | 1.081873 |
| C13 | C16 | 1.386421 |
| C14 | H31 | 1.083037 |
| C14 | C17 | 1.385266 |
| C15 | C20 | 1.393857 |
| C15 | C19 | 1.397537 |
| C16 | H32 | 1.081395 |
| C16 | C21 | 1.383798 |
| C17 | H33 | 1.081322 |
| C17 | C21 | 1.385785 |
| C18 | H34 | 1.078831 |
| C19 | C22 | 1.385855 |
| C20 | C23 | 1.383162 |
| C20 | H35 | 1.081687 |
| C22 | H36 | 1.081189 |
| C22 | C24 | 1.384126 |
| C23 | H37 | 1.081032 |
| C23 | C24 | 1.385931 |
| C25 | H38 | 1.078410 |
Solvation input
| CPCM Dielectric | -0.03129959Eh |
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 | -2653.52993027 | Eh |
| Nuclear Repulsion | 2755.48285456 | Eh |
| Electronic Energy | -5409.01278483 | Eh |
| One Electron Energy | -9126.50831179 | Eh |
| Two Electron Energy | 3717.49552696 | Eh |
| Potential Energy | -5300.78814126 | Eh |
| Kinetic Energy | 2647.25821099 | Eh |
| Virial Ratio | 2.00236914 | |
| Dispersion correction | -0.023710345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.40008 | -2.82203 | 0.57806 |
| y | 20.54574 | -20.39708 | 0.14866 |
| z | -5.65788 | 4.17039 | -1.48749 |
| μ [Debye] | 4.07392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52993027 | Eh |
| Final Single Point Energy | -2653.55364061 | |
| CPCM Dielectric | -0.03129959 | Eh |
| Nuclear Repulsion | 2755.48285456 | Eh |
| Dispersion correction | -0.023710345 | Eh |
Report data
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