GENERAL INFO
| Title: | imibenconazole_cis_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208816 |
| 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 | 1.730714 |
| Cl2 | C21 | 1.732823 |
| Cl3 | C24 | 1.730039 |
| S4 | C10 | 1.817573 |
| S4 | C11 | 1.750361 |
| N5 | C9 | 1.434192 |
| N5 | C18 | 1.336554 |
| N5 | N7 | 1.334156 |
| N6 | C15 | 1.385697 |
| N6 | C11 | 1.258794 |
| N7 | C25 | 1.307839 |
| N8 | C25 | 1.348923 |
| N8 | C18 | 1.308378 |
| C9 | C11 | 1.515956 |
| C9 | H27 | 1.090879 |
| C9 | H26 | 1.090762 |
| C10 | C12 | 1.498797 |
| C10 | H28 | 1.091415 |
| C10 | H29 | 1.089278 |
| C12 | C13 | 1.392644 |
| C12 | C14 | 1.390356 |
| C13 | C16 | 1.384755 |
| C13 | H30 | 1.083558 |
| C14 | C17 | 1.387843 |
| C14 | H31 | 1.081636 |
| C15 | C19 | 1.396064 |
| C15 | C20 | 1.395173 |
| C16 | C21 | 1.387048 |
| C16 | H32 | 1.081578 |
| C17 | C21 | 1.384642 |
| C17 | H33 | 1.081701 |
| C18 | H34 | 1.078773 |
| C19 | C22 | 1.385241 |
| C20 | C23 | 1.381652 |
| C20 | H35 | 1.081789 |
| C22 | C24 | 1.383152 |
| C22 | H36 | 1.081318 |
| C23 | C24 | 1.385994 |
| C23 | H37 | 1.081237 |
| C25 | H38 | 1.078656 |
Solvation input
| CPCM Dielectric | -0.02637014Eh |
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 | -2653.54199710 | Eh |
| Nuclear Repulsion | 2757.46940165 | Eh |
| Electronic Energy | -5411.01139875 | Eh |
| One Electron Energy | -9130.97070031 | Eh |
| Two Electron Energy | 3719.95930156 | Eh |
| Potential Energy | -5300.76081539 | Eh |
| Kinetic Energy | 2647.21881830 | Eh |
| Virial Ratio | 2.00238861 | |
| Dispersion correction | -0.024947156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.95602 | -7.06929 | 0.88673 |
| y | -11.24185 | 9.74929 | -1.49256 |
| z | -1.37617 | 2.67971 | 1.30354 |
| μ [Debye] | 5.51823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5419971 | Eh |
| Final Single Point Energy | -2653.56694425 | |
| CPCM Dielectric | -0.02637014 | Eh |
| Nuclear Repulsion | 2757.46940165 | Eh |
| Dispersion correction | -0.024947156 | Eh |
Report data
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