GENERAL INFO
| Title: | imibenconazole_trans_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436735 |
| 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 | 1.730372 |
| Cl2 | C21 | 1.732016 |
| Cl3 | C24 | 1.730196 |
| S4 | C11 | 1.746893 |
| S4 | C10 | 1.820547 |
| N5 | C18 | 1.335153 |
| N5 | N7 | 1.334792 |
| N5 | C9 | 1.435601 |
| N6 | C11 | 1.264690 |
| N6 | C15 | 1.389595 |
| N7 | C25 | 1.307033 |
| N8 | C18 | 1.308220 |
| N8 | C25 | 1.347424 |
| C9 | H27 | 1.090824 |
| C9 | H26 | 1.090660 |
| C9 | C11 | 1.516172 |
| C10 | H28 | 1.089122 |
| C10 | H29 | 1.089209 |
| C10 | C12 | 1.497400 |
| C12 | C13 | 1.392571 |
| C12 | C14 | 1.389732 |
| C13 | C16 | 1.384128 |
| C13 | H30 | 1.082912 |
| C14 | H31 | 1.082655 |
| C14 | C17 | 1.387861 |
| C15 | C19 | 1.395950 |
| C15 | C20 | 1.394655 |
| C16 | C21 | 1.387119 |
| C16 | H32 | 1.081139 |
| C17 | H33 | 1.081195 |
| C17 | C21 | 1.384618 |
| C18 | H34 | 1.078915 |
| C19 | C22 | 1.385449 |
| C20 | C23 | 1.381778 |
| C20 | H35 | 1.081233 |
| C22 | C24 | 1.383030 |
| C22 | H36 | 1.081185 |
| C23 | C24 | 1.385646 |
| C23 | H37 | 1.081030 |
| C25 | H38 | 1.078488 |
Solvation input
| CPCM Dielectric | -0.02987188Eh |
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 | -2653.53158113 | Eh |
| Nuclear Repulsion | 2633.32357526 | Eh |
| Electronic Energy | -5286.85515638 | Eh |
| One Electron Energy | -8882.28736046 | Eh |
| Two Electron Energy | 3595.43220407 | Eh |
| Potential Energy | -5300.76336678 | Eh |
| Kinetic Energy | 2647.23178565 | Eh |
| Virial Ratio | 2.00237977 | |
| Dispersion correction | -0.022721982 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.57486 | 3.93842 | -0.63644 |
| y | 6.06680 | -6.00034 | 0.06646 |
| z | -2.74272 | 3.74961 | 1.00689 |
| μ [Debye] | 3.03242 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53158113 | Eh |
| Final Single Point Energy | -2653.55430311 | |
| CPCM Dielectric | -0.02987188 | Eh |
| Nuclear Repulsion | 2633.32357526 | Eh |
| Dispersion correction | -0.022721982 | Eh |
Report data
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