GENERAL INFO
| Title: | imibenconazole_trans_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208605 |
| 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 | 1.729260 |
| Cl2 | C21 | 1.732649 |
| Cl3 | C24 | 1.729579 |
| S4 | C10 | 1.819174 |
| S4 | C11 | 1.755718 |
| N5 | C9 | 1.439835 |
| N5 | C18 | 1.334731 |
| N5 | N7 | 1.334084 |
| N6 | C15 | 1.390432 |
| N6 | C11 | 1.260676 |
| N7 | C25 | 1.308173 |
| N8 | C25 | 1.347533 |
| N8 | C18 | 1.310185 |
| C9 | C11 | 1.516070 |
| C9 | H26 | 1.090052 |
| C9 | H27 | 1.088570 |
| C10 | C12 | 1.499471 |
| C10 | H29 | 1.090887 |
| C10 | H28 | 1.089622 |
| C12 | C13 | 1.393729 |
| C12 | C14 | 1.389760 |
| C13 | C16 | 1.383764 |
| C13 | H30 | 1.082341 |
| C14 | C17 | 1.388575 |
| C14 | H31 | 1.083112 |
| C15 | C19 | 1.395633 |
| C15 | C20 | 1.393348 |
| C16 | C21 | 1.387565 |
| C16 | H32 | 1.081667 |
| C17 | C21 | 1.383692 |
| C17 | H33 | 1.081541 |
| C18 | H34 | 1.078765 |
| C19 | C22 | 1.386249 |
| C20 | C23 | 1.382081 |
| C20 | H35 | 1.081781 |
| C22 | C24 | 1.383478 |
| C22 | H36 | 1.081266 |
| C23 | C24 | 1.386533 |
| C23 | H37 | 1.081160 |
| C25 | H38 | 1.078958 |
Solvation input
| CPCM Dielectric | -0.02647251Eh |
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 | -2653.54168505 | Eh |
| Nuclear Repulsion | 2678.74425321 | Eh |
| Electronic Energy | -5332.28593826 | Eh |
| One Electron Energy | -8973.16528455 | Eh |
| Two Electron Energy | 3640.87934629 | Eh |
| Potential Energy | -5300.75517861 | Eh |
| Kinetic Energy | 2647.21349356 | Eh |
| Virial Ratio | 2.00239051 | |
| Dispersion correction | -0.022461935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.81770 | 9.89204 | 0.07434 |
| y | 9.17190 | -9.22237 | -0.05048 |
| z | 1.45582 | 0.08656 | 1.54238 |
| μ [Debye] | 3.92706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54168505 | Eh |
| Final Single Point Energy | -2653.56414699 | |
| CPCM Dielectric | -0.02647251 | Eh |
| Nuclear Repulsion | 2678.74425321 | Eh |
| Dispersion correction | -0.022461935 | Eh |
Report data
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