GENERAL INFO
| Title: | imibenconazole_trans_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436776 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.726465 |
| Cl2 | C21 | 1.731974 |
| Cl3 | C24 | 1.731364 |
| S4 | C11 | 1.750312 |
| S4 | C10 | 1.820205 |
| N5 | N7 | 1.335569 |
| N5 | C18 | 1.337455 |
| N5 | C9 | 1.438365 |
| N6 | C11 | 1.260460 |
| N6 | C15 | 1.388359 |
| N7 | C25 | 1.306838 |
| N8 | C25 | 1.349615 |
| N8 | C18 | 1.308884 |
| C9 | H26 | 1.089785 |
| C9 | C11 | 1.518209 |
| C9 | H27 | 1.090987 |
| C10 | H28 | 1.089268 |
| C10 | H29 | 1.089225 |
| C10 | C12 | 1.497676 |
| C12 | C13 | 1.391968 |
| C12 | C14 | 1.390498 |
| C13 | H30 | 1.083221 |
| C13 | C16 | 1.384867 |
| C14 | H31 | 1.083051 |
| C14 | C17 | 1.386934 |
| C15 | C20 | 1.392390 |
| C15 | C19 | 1.394937 |
| C16 | C21 | 1.386578 |
| C16 | H32 | 1.081406 |
| C17 | C21 | 1.385308 |
| C17 | H33 | 1.081521 |
| C18 | H34 | 1.078794 |
| C19 | C22 | 1.383584 |
| C20 | H35 | 1.082198 |
| C20 | C23 | 1.383321 |
| C22 | H36 | 1.081167 |
| C22 | C24 | 1.384611 |
| C23 | H37 | 1.081194 |
| C23 | C24 | 1.384665 |
| C25 | H38 | 1.078733 |
Solvation input
| CPCM Dielectric | -0.02772661Eh |
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 | -2653.54155825 | Eh |
| Nuclear Repulsion | 2633.62299006 | Eh |
| Electronic Energy | -5287.16454831 | Eh |
| One Electron Energy | -8882.89123753 | Eh |
| Two Electron Energy | 3595.72668922 | Eh |
| Potential Energy | -5300.75710832 | Eh |
| Kinetic Energy | 2647.21555007 | Eh |
| Virial Ratio | 2.00238968 | |
| Dispersion correction | -0.022822081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.45441 | 2.36191 | -1.09250 |
| y | 9.84232 | -8.87885 | 0.96347 |
| z | -5.36318 | 4.27404 | -1.08914 |
| μ [Debye] | 4.62304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54155825 | Eh |
| Final Single Point Energy | -2653.56438033 | |
| CPCM Dielectric | -0.02772661 | Eh |
| Nuclear Repulsion | 2633.62299006 | Eh |
| Dispersion correction | -0.022822081 | Eh |
Report data
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