GENERAL INFO
| Title: | imibenconazole_trans_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208554 |
| 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 | 1.728777 |
| Cl2 | C21 | 1.732059 |
| Cl3 | C24 | 1.731298 |
| S4 | C10 | 1.820022 |
| S4 | C11 | 1.749415 |
| N5 | C9 | 1.437506 |
| N5 | C18 | 1.337152 |
| N5 | N7 | 1.335035 |
| N6 | C15 | 1.388978 |
| N6 | C11 | 1.261098 |
| N7 | C25 | 1.307048 |
| N8 | C25 | 1.349752 |
| N8 | C18 | 1.308632 |
| C9 | C11 | 1.515709 |
| C9 | H26 | 1.091040 |
| C9 | H27 | 1.090328 |
| C10 | C12 | 1.497675 |
| C10 | H28 | 1.089761 |
| C10 | H29 | 1.089379 |
| C12 | C14 | 1.391419 |
| C12 | C13 | 1.391147 |
| C13 | C16 | 1.386485 |
| C13 | H30 | 1.083277 |
| C14 | C17 | 1.385773 |
| C14 | H31 | 1.083214 |
| C15 | C19 | 1.395721 |
| C15 | C20 | 1.393618 |
| C16 | C21 | 1.385903 |
| C16 | H32 | 1.081509 |
| C17 | C21 | 1.386272 |
| C17 | H33 | 1.081597 |
| C18 | H34 | 1.079205 |
| C19 | C22 | 1.384472 |
| C20 | C23 | 1.382339 |
| C20 | H35 | 1.081988 |
| C22 | C24 | 1.383225 |
| C22 | H36 | 1.081316 |
| C23 | C24 | 1.385780 |
| C23 | H37 | 1.081268 |
| C25 | H38 | 1.078593 |
Solvation input
| CPCM Dielectric | -0.02724787Eh |
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 | -2653.54221028 | Eh |
| Nuclear Repulsion | 2627.66299781 | Eh |
| Electronic Energy | -5281.20520810 | Eh |
| One Electron Energy | -8870.93312000 | Eh |
| Two Electron Energy | 3589.72791191 | Eh |
| Potential Energy | -5300.74996594 | Eh |
| Kinetic Energy | 2647.20775566 | Eh |
| Virial Ratio | 2.00239288 | |
| Dispersion correction | -0.022564408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.98220 | 1.85514 | -1.12705 |
| y | 10.35018 | -9.62330 | 0.72688 |
| z | -4.54250 | 4.25219 | -0.29031 |
| μ [Debye] | 3.48781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54221028 | Eh |
| Final Single Point Energy | -2653.56477469 | |
| CPCM Dielectric | -0.02724787 | Eh |
| Nuclear Repulsion | 2627.66299781 | Eh |
| Dispersion correction | -0.022564408 | Eh |
Report data
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