GENERAL INFO
| Title: | imibenconazole_cis_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208770 |
| 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 | 1.729438 |
| Cl2 | C21 | 1.733544 |
| Cl3 | C24 | 1.730044 |
| S4 | C10 | 1.807597 |
| S4 | C11 | 1.760617 |
| N5 | C9 | 1.439394 |
| N5 | C18 | 1.334598 |
| N5 | N7 | 1.333488 |
| N6 | C15 | 1.382540 |
| N6 | C11 | 1.260761 |
| N7 | C25 | 1.308166 |
| N8 | C25 | 1.347371 |
| N8 | C18 | 1.310386 |
| C9 | C11 | 1.516438 |
| C9 | H27 | 1.090923 |
| C9 | H26 | 1.088651 |
| C10 | C12 | 1.502486 |
| C10 | H29 | 1.094448 |
| C10 | H28 | 1.088331 |
| C12 | C14 | 1.391939 |
| C12 | C13 | 1.389229 |
| C13 | C16 | 1.387170 |
| C13 | H30 | 1.083069 |
| C14 | C17 | 1.384238 |
| C14 | H31 | 1.083179 |
| C15 | C20 | 1.396515 |
| C15 | C19 | 1.394723 |
| C16 | C21 | 1.384477 |
| C16 | H32 | 1.081696 |
| C17 | C21 | 1.385422 |
| C17 | H33 | 1.081568 |
| C18 | H34 | 1.078889 |
| C19 | C22 | 1.387551 |
| C20 | C23 | 1.378780 |
| C20 | H35 | 1.081500 |
| C22 | C24 | 1.382407 |
| C22 | H36 | 1.081434 |
| C23 | C24 | 1.387147 |
| C23 | H37 | 1.080939 |
| C25 | H38 | 1.078977 |
Solvation input
| CPCM Dielectric | -0.02640532Eh |
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 | -2653.53614370 | Eh |
| Nuclear Repulsion | 2826.66543871 | Eh |
| Electronic Energy | -5480.20158241 | Eh |
| One Electron Energy | -9268.81939411 | Eh |
| Two Electron Energy | 3788.61781171 | Eh |
| Potential Energy | -5300.76651682 | Eh |
| Kinetic Energy | 2647.23037312 | Eh |
| Virial Ratio | 2.00238203 | |
| Dispersion correction | -0.027293216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.47950 | 1.99136 | -0.48814 |
| y | -15.49444 | 14.91717 | -0.57727 |
| z | 7.51082 | -8.78613 | -1.27531 |
| μ [Debye] | 3.76833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5361437 | Eh |
| Final Single Point Energy | -2653.56343692 | |
| CPCM Dielectric | -0.02640532 | Eh |
| Nuclear Repulsion | 2826.66543871 | Eh |
| Dispersion correction | -0.027293216 | Eh |
Report data
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