GENERAL INFO
| Title: | imibenconazole_cis_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208769 |
| 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 | 1.720782 |
| Cl2 | C21 | 1.733126 |
| Cl3 | C24 | 1.730189 |
| S4 | C10 | 1.813432 |
| S4 | C11 | 1.767197 |
| N5 | C9 | 1.437170 |
| N5 | C18 | 1.334852 |
| N5 | N7 | 1.333397 |
| N6 | C15 | 1.381047 |
| N6 | C11 | 1.260744 |
| N7 | C25 | 1.308087 |
| N8 | C25 | 1.347347 |
| N8 | C18 | 1.310217 |
| C9 | C11 | 1.515375 |
| C9 | H27 | 1.091711 |
| C9 | H26 | 1.088820 |
| C10 | C12 | 1.501835 |
| C10 | H29 | 1.094087 |
| C10 | H28 | 1.088433 |
| C12 | C13 | 1.391671 |
| C12 | C14 | 1.389879 |
| C13 | C16 | 1.384889 |
| C13 | H30 | 1.083297 |
| C14 | C17 | 1.386137 |
| C14 | H31 | 1.082818 |
| C15 | C19 | 1.397673 |
| C15 | C20 | 1.394542 |
| C16 | C21 | 1.385038 |
| C16 | H32 | 1.081496 |
| C17 | C21 | 1.384070 |
| C17 | H33 | 1.081596 |
| C18 | H34 | 1.078812 |
| C19 | C22 | 1.382577 |
| C20 | C23 | 1.384325 |
| C20 | H35 | 1.082890 |
| C22 | C24 | 1.385458 |
| C22 | H36 | 1.081079 |
| C23 | C24 | 1.385134 |
| C23 | H37 | 1.081281 |
| C25 | H38 | 1.079010 |
Solvation input
| CPCM Dielectric | -0.02874021Eh |
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 | -2653.53672426 | Eh |
| Nuclear Repulsion | 2826.65562761 | Eh |
| Electronic Energy | -5480.19235187 | Eh |
| One Electron Energy | -9269.17771934 | Eh |
| Two Electron Energy | 3788.98536747 | Eh |
| Potential Energy | -5300.76857463 | Eh |
| Kinetic Energy | 2647.23185038 | Eh |
| Virial Ratio | 2.00238169 | |
| Dispersion correction | -0.027079227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.82627 | 6.26409 | -1.56218 |
| y | -20.75303 | 20.21206 | -0.54096 |
| z | -4.64127 | 2.77243 | -1.86884 |
| μ [Debye] | 6.34210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53672426 | Eh |
| Final Single Point Energy | -2653.56380348 | |
| CPCM Dielectric | -0.02874021 | Eh |
| Nuclear Repulsion | 2826.65562761 | Eh |
| Dispersion correction | -0.027079227 | Eh |
Report data
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