GENERAL INFO
| Title: | imibenconazole_trans_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436728 |
| 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 | 1.730409 |
| Cl2 | C21 | 1.733083 |
| Cl3 | C24 | 1.729989 |
| S4 | C11 | 1.749594 |
| S4 | C10 | 1.816857 |
| N5 | C18 | 1.335499 |
| N5 | N7 | 1.335712 |
| N5 | C9 | 1.434992 |
| N6 | C15 | 1.384712 |
| N6 | C11 | 1.260195 |
| N7 | C25 | 1.307041 |
| N8 | C18 | 1.308427 |
| N8 | C25 | 1.347924 |
| C9 | H27 | 1.090653 |
| C9 | H26 | 1.090489 |
| C9 | C11 | 1.515138 |
| C10 | C12 | 1.499133 |
| C10 | H28 | 1.091138 |
| C10 | H29 | 1.088791 |
| C12 | C13 | 1.392221 |
| C12 | C14 | 1.390257 |
| C13 | H30 | 1.083269 |
| C13 | C16 | 1.385233 |
| C14 | H31 | 1.081428 |
| C14 | C17 | 1.387497 |
| C15 | C19 | 1.396364 |
| C15 | C20 | 1.395469 |
| C16 | H32 | 1.081357 |
| C16 | C21 | 1.386921 |
| C17 | H33 | 1.081419 |
| C17 | C21 | 1.384769 |
| C18 | H34 | 1.078835 |
| C19 | C22 | 1.384837 |
| C20 | C23 | 1.381768 |
| C20 | H35 | 1.081569 |
| C22 | C24 | 1.383230 |
| C22 | H36 | 1.081033 |
| C23 | C24 | 1.385938 |
| C23 | H37 | 1.081076 |
| C25 | H38 | 1.078415 |
Solvation input
| CPCM Dielectric | -0.02947932Eh |
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 | -2653.53013920 | Eh |
| Nuclear Repulsion | 2772.38544875 | Eh |
| Electronic Energy | -5425.91558796 | Eh |
| One Electron Energy | -9160.81105751 | Eh |
| Two Electron Energy | 3734.89546955 | Eh |
| Potential Energy | -5300.76689654 | Eh |
| Kinetic Energy | 2647.23675733 | Eh |
| Virial Ratio | 2.00237734 | |
| Dispersion correction | -0.025306892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.54317 | 7.62337 | -0.91980 |
| y | 11.34804 | -9.96190 | 1.38614 |
| z | 0.32912 | 1.26803 | 1.59714 |
| μ [Debye] | 5.86175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5301392 | Eh |
| Final Single Point Energy | -2653.5554461 | |
| CPCM Dielectric | -0.02947932 | Eh |
| Nuclear Repulsion | 2772.38544875 | Eh |
| Dispersion correction | -0.025306892 | Eh |
Report data
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