GENERAL INFO
| Title: | imibenconazole_trans_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436804 |
| 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 | 1.727352 |
| Cl2 | C21 | 1.733901 |
| Cl3 | C24 | 1.730184 |
| S4 | C11 | 1.752328 |
| S4 | C10 | 1.818258 |
| N5 | C18 | 1.336105 |
| N5 | N7 | 1.334293 |
| N5 | C9 | 1.438624 |
| N6 | C11 | 1.260389 |
| N6 | C15 | 1.387592 |
| N7 | C25 | 1.307173 |
| N8 | C18 | 1.309569 |
| N8 | C25 | 1.348159 |
| C9 | H26 | 1.090270 |
| C9 | H27 | 1.089846 |
| C9 | C11 | 1.512279 |
| C10 | C12 | 1.499675 |
| C10 | H28 | 1.089083 |
| C10 | H29 | 1.092177 |
| C12 | C13 | 1.391335 |
| C12 | C14 | 1.389789 |
| C13 | H30 | 1.083436 |
| C13 | C16 | 1.385361 |
| C14 | H31 | 1.082115 |
| C14 | C17 | 1.386280 |
| C15 | C20 | 1.393718 |
| C15 | C19 | 1.397068 |
| C16 | H32 | 1.081663 |
| C16 | C21 | 1.386217 |
| C17 | H33 | 1.081663 |
| C17 | C21 | 1.383924 |
| C18 | H34 | 1.078846 |
| C19 | C22 | 1.385917 |
| C20 | C23 | 1.382795 |
| C20 | H35 | 1.082086 |
| C22 | C24 | 1.383947 |
| C22 | H36 | 1.081290 |
| C23 | H37 | 1.081269 |
| C23 | C24 | 1.386268 |
| C25 | H38 | 1.078913 |
Solvation input
| CPCM Dielectric | -0.02700544Eh |
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 | -2653.54325943 | Eh |
| Nuclear Repulsion | 2747.77205267 | Eh |
| Electronic Energy | -5401.31531211 | Eh |
| One Electron Energy | -9111.24882535 | Eh |
| Two Electron Energy | 3709.93351324 | Eh |
| Potential Energy | -5300.77238524 | Eh |
| Kinetic Energy | 2647.22912581 | Eh |
| Virial Ratio | 2.00238519 | |
| Dispersion correction | -0.023619929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.84142 | -3.12886 | -0.28744 |
| y | 20.75248 | -20.44760 | 0.30487 |
| z | -4.37855 | 4.32014 | -0.05841 |
| μ [Debye] | 1.07534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54325943 | Eh |
| Final Single Point Energy | -2653.56687936 | |
| CPCM Dielectric | -0.02700544 | Eh |
| Nuclear Repulsion | 2747.77205267 | Eh |
| Dispersion correction | -0.023619929 | Eh |
Report data
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