GENERAL INFO
| Title: | imibenconazole_cis_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208722 |
| 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 | 1.730343 |
| Cl2 | C21 | 1.732669 |
| Cl3 | C24 | 1.730052 |
| S4 | C10 | 1.818657 |
| S4 | C11 | 1.751961 |
| N5 | C9 | 1.434171 |
| N5 | N7 | 1.335248 |
| N5 | C18 | 1.334660 |
| N6 | C15 | 1.389167 |
| N6 | C11 | 1.262631 |
| N7 | C25 | 1.306830 |
| N8 | C25 | 1.347367 |
| N8 | C18 | 1.308092 |
| C9 | C11 | 1.515279 |
| C9 | H26 | 1.091050 |
| C9 | H27 | 1.090828 |
| C10 | C12 | 1.497519 |
| C10 | H29 | 1.090219 |
| C10 | H28 | 1.088835 |
| C12 | C14 | 1.393172 |
| C12 | C13 | 1.389538 |
| C13 | C16 | 1.388214 |
| C13 | H30 | 1.082787 |
| C14 | C17 | 1.384269 |
| C14 | H31 | 1.083000 |
| C15 | C19 | 1.396837 |
| C15 | C20 | 1.394465 |
| C16 | C21 | 1.383828 |
| C16 | H32 | 1.081291 |
| C17 | C21 | 1.387981 |
| C17 | H33 | 1.081293 |
| C18 | H34 | 1.078851 |
| C19 | C22 | 1.385000 |
| C20 | C23 | 1.382066 |
| C20 | H35 | 1.081275 |
| C22 | C24 | 1.382934 |
| C22 | H36 | 1.081122 |
| C23 | C24 | 1.385562 |
| C23 | H37 | 1.080932 |
| C25 | H38 | 1.078391 |
Solvation input
| CPCM Dielectric | -0.02953003Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.53011785 | Eh |
| Nuclear Repulsion | 2681.90068519 | Eh |
| Electronic Energy | -5335.43080304 | Eh |
| One Electron Energy | -8979.51091933 | Eh |
| Two Electron Energy | 3644.08011629 | Eh |
| Potential Energy | -5300.76120970 | Eh |
| Kinetic Energy | 2647.23109185 | Eh |
| Virial Ratio | 2.00237948 | |
| Dispersion correction | -0.023588613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.64363 | -5.90649 | 0.73715 |
| y | -7.69555 | 7.06123 | -0.63432 |
| z | 0.51658 | 1.06056 | 1.57714 |
| μ [Debye] | 4.70961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53011785 | Eh |
| Final Single Point Energy | -2653.55370646 | |
| CPCM Dielectric | -0.02953003 | Eh |
| Nuclear Repulsion | 2681.90068519 | Eh |
| Dispersion correction | -0.023588613 | Eh |
Report data
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