GENERAL INFO
| Title: | imibenconazole_trans_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208601 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.726513 |
| Cl2 | C21 | 1.733230 |
| Cl3 | C24 | 1.731516 |
| S4 | C10 | 1.818585 |
| S4 | C11 | 1.753029 |
| N5 | C9 | 1.437266 |
| N5 | C18 | 1.337625 |
| N5 | N7 | 1.335352 |
| N6 | C15 | 1.386118 |
| N6 | C11 | 1.258323 |
| N7 | C25 | 1.306812 |
| N8 | C25 | 1.349767 |
| N8 | C18 | 1.308951 |
| C9 | C11 | 1.516054 |
| C9 | H26 | 1.091690 |
| C9 | H27 | 1.090197 |
| C10 | C12 | 1.498475 |
| C10 | H29 | 1.091659 |
| C10 | H28 | 1.088882 |
| C12 | C13 | 1.392596 |
| C12 | C14 | 1.390275 |
| C13 | C16 | 1.385007 |
| C13 | H30 | 1.083535 |
| C14 | C17 | 1.387485 |
| C14 | H31 | 1.081531 |
| C15 | C19 | 1.394449 |
| C15 | C20 | 1.393584 |
| C16 | C21 | 1.387174 |
| C16 | H32 | 1.081652 |
| C17 | C21 | 1.384390 |
| C17 | H33 | 1.081620 |
| C18 | H34 | 1.078933 |
| C19 | C22 | 1.384071 |
| C20 | C23 | 1.382800 |
| C20 | H35 | 1.082255 |
| C22 | C24 | 1.384759 |
| C22 | H36 | 1.081275 |
| C23 | C24 | 1.384944 |
| C23 | H37 | 1.081348 |
| C25 | H38 | 1.078741 |
Solvation input
| CPCM Dielectric | -0.02679208Eh |
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 | -2653.54089309 | Eh |
| Nuclear Repulsion | 2770.49128267 | Eh |
| Electronic Energy | -5424.03217576 | Eh |
| One Electron Energy | -9156.76706778 | Eh |
| Two Electron Energy | 3732.73489202 | Eh |
| Potential Energy | -5300.75728922 | Eh |
| Kinetic Energy | 2647.21639614 | Eh |
| Virial Ratio | 2.00238911 | |
| Dispersion correction | -0.025498858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.20491 | 6.48721 | -1.71770 |
| y | 13.84605 | -12.08391 | 1.76213 |
| z | 4.83244 | -4.56089 | 0.27155 |
| μ [Debye] | 6.29286 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54089309 | Eh |
| Final Single Point Energy | -2653.56639194 | |
| CPCM Dielectric | -0.02679208 | Eh |
| Nuclear Repulsion | 2770.49128267 | Eh |
| Dispersion correction | -0.025498858 | Eh |
Report data
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