GENERAL INFO
| Title: | imibenconazole_cis_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208832 |
| 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 | 1.729828 |
| Cl2 | C21 | 1.733280 |
| Cl3 | C24 | 1.729939 |
| S4 | C10 | 1.817286 |
| S4 | C11 | 1.751301 |
| N5 | C9 | 1.438206 |
| N5 | C18 | 1.337602 |
| N5 | N7 | 1.335578 |
| N6 | C15 | 1.387869 |
| N6 | C11 | 1.260221 |
| N7 | C25 | 1.307196 |
| N8 | C25 | 1.349044 |
| N8 | C18 | 1.308007 |
| C9 | C11 | 1.513423 |
| C9 | H27 | 1.090602 |
| C9 | H26 | 1.089081 |
| C10 | C12 | 1.499657 |
| C10 | H28 | 1.091675 |
| C10 | H29 | 1.088829 |
| C12 | C13 | 1.391760 |
| C12 | C14 | 1.390239 |
| C13 | C16 | 1.385407 |
| C13 | H30 | 1.083405 |
| C14 | C17 | 1.386878 |
| C14 | H31 | 1.081992 |
| C15 | C19 | 1.395372 |
| C15 | C20 | 1.393625 |
| C16 | C21 | 1.386480 |
| C16 | H32 | 1.081585 |
| C17 | C21 | 1.384800 |
| C17 | H33 | 1.081546 |
| C18 | H34 | 1.078969 |
| C19 | C22 | 1.384918 |
| C20 | C23 | 1.382789 |
| C20 | H35 | 1.081992 |
| C22 | C24 | 1.383975 |
| C22 | H36 | 1.080879 |
| C23 | C24 | 1.386003 |
| C23 | H37 | 1.081150 |
| C25 | H38 | 1.078712 |
Solvation input
| CPCM Dielectric | -0.02546412Eh |
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 | -2653.54261391 | Eh |
| Nuclear Repulsion | 2691.39423890 | Eh |
| Electronic Energy | -5344.93685282 | Eh |
| One Electron Energy | -8997.71345800 | Eh |
| Two Electron Energy | 3652.77660518 | Eh |
| Potential Energy | -5300.77467682 | Eh |
| Kinetic Energy | 2647.23206291 | Eh |
| Virial Ratio | 2.00238383 | |
| Dispersion correction | -0.022411158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.52274 | -5.11028 | 0.41247 |
| y | -15.65133 | 16.17206 | 0.52073 |
| z | 0.64847 | -0.59520 | 0.05327 |
| μ [Debye] | 1.69393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54261391 | Eh |
| Final Single Point Energy | -2653.56502507 | |
| CPCM Dielectric | -0.02546412 | Eh |
| Nuclear Repulsion | 2691.3942389 | Eh |
| Dispersion correction | -0.022411158 | Eh |
Report data
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