GENERAL INFO
| Title: | imibenconazole_cis_CONF168_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208809 |
| 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 | 1.725166 |
| Cl2 | C21 | 1.733999 |
| Cl3 | C24 | 1.729882 |
| S4 | C10 | 1.816554 |
| S4 | C11 | 1.754033 |
| N5 | C9 | 1.438301 |
| N5 | C18 | 1.336481 |
| N5 | N7 | 1.333507 |
| N6 | C15 | 1.381712 |
| N6 | C11 | 1.260951 |
| N7 | C25 | 1.306994 |
| N8 | C25 | 1.348247 |
| N8 | C18 | 1.309179 |
| C9 | C11 | 1.513456 |
| C9 | H27 | 1.090606 |
| C9 | H26 | 1.089560 |
| C10 | C12 | 1.499416 |
| C10 | H28 | 1.092175 |
| C10 | H29 | 1.089457 |
| C12 | C13 | 1.391550 |
| C12 | C14 | 1.390318 |
| C13 | C16 | 1.386004 |
| C13 | H30 | 1.083435 |
| C14 | C17 | 1.386501 |
| C14 | H31 | 1.081899 |
| C15 | C19 | 1.398205 |
| C15 | C20 | 1.394961 |
| C16 | C21 | 1.386457 |
| C16 | H32 | 1.081576 |
| C17 | C21 | 1.384884 |
| C17 | H33 | 1.081544 |
| C18 | H34 | 1.079168 |
| C19 | C22 | 1.383185 |
| C20 | C23 | 1.384649 |
| C20 | H35 | 1.082750 |
| C22 | C24 | 1.386148 |
| C22 | H36 | 1.081310 |
| C23 | C24 | 1.384675 |
| C23 | H37 | 1.081235 |
| C25 | H38 | 1.079003 |
Solvation input
| CPCM Dielectric | -0.02966679Eh |
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 | -2653.54397970 | Eh |
| Nuclear Repulsion | 2679.44452112 | Eh |
| Electronic Energy | -5332.98850082 | Eh |
| One Electron Energy | -8974.36945680 | Eh |
| Two Electron Energy | 3641.38095598 | Eh |
| Potential Energy | -5300.76628296 | Eh |
| Kinetic Energy | 2647.22230326 | Eh |
| Virial Ratio | 2.00238804 | |
| Dispersion correction | -0.021535118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.28993 | -0.95503 | 0.33490 |
| y | -19.51707 | 19.21956 | -0.29751 |
| z | -2.36768 | 1.21222 | -1.15546 |
| μ [Debye] | 3.14994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5439797 | Eh |
| Final Single Point Energy | -2653.56551482 | |
| CPCM Dielectric | -0.02966679 | Eh |
| Nuclear Repulsion | 2679.44452112 | Eh |
| Dispersion correction | -0.021535118 | Eh |
Report data
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