GENERAL INFO
| Title: | fluthiacet-methyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363623 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClFN3O3S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.728519 |
| S2 | C16 | 1.780419 |
| S2 | C15 | 1.769886 |
| S3 | C23 | 1.798969 |
| S3 | C20 | 1.761229 |
| F4 | C19 | 1.337212 |
| O5 | C16 | 1.206452 |
| O6 | C24 | 1.315740 |
| O6 | C25 | 1.429527 |
| O7 | C24 | 1.205723 |
| N8 | C15 | 1.359466 |
| N8 | C13 | 1.461819 |
| N8 | N9 | 1.392639 |
| N9 | C14 | 1.460183 |
| N9 | C16 | 1.347116 |
| N10 | C15 | 1.268189 |
| N10 | C17 | 1.384637 |
| C11 | C13 | 1.516404 |
| C11 | H27 | 1.090555 |
| C11 | H26 | 1.093189 |
| C11 | C12 | 1.520268 |
| C12 | H29 | 1.090573 |
| C12 | H28 | 1.093123 |
| C12 | C14 | 1.516687 |
| C13 | H31 | 1.094853 |
| C13 | H30 | 1.086673 |
| C14 | H32 | 1.087175 |
| C14 | H33 | 1.093867 |
| C17 | C18 | 1.394877 |
| C17 | C19 | 1.390853 |
| C18 | H34 | 1.080879 |
| C18 | C20 | 1.390767 |
| C19 | C21 | 1.376222 |
| C20 | C22 | 1.394466 |
| C21 | C22 | 1.384478 |
| C21 | H35 | 1.082218 |
| C23 | C24 | 1.511957 |
| C23 | H37 | 1.090625 |
| C23 | H36 | 1.095405 |
| C25 | H39 | 1.090053 |
| C25 | H40 | 1.090343 |
| C25 | H38 | 1.086375 |
Solvation input
| CPCM Dielectric | -0.03461523Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14328244 | Eh |
| Nuclear Repulsion | 2781.04654815 | Eh |
| Electronic Energy | -5108.18983059 | Eh |
| One Electron Energy | -8731.93716938 | Eh |
| Two Electron Energy | 3623.74733879 | Eh |
| Potential Energy | -4647.98768940 | Eh |
| Kinetic Energy | 2320.84440696 | Eh |
| Virial Ratio | 2.00271404 | |
| Dispersion correction | -0.021570073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.98996 | -32.99301 | 1.99696 |
| y | 10.51065 | -10.88968 | -0.37903 |
| z | 8.82804 | -7.87619 | 0.95186 |
| μ [Debye] | 5.70493 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14328244 | Eh |
| Final Single Point Energy | -2327.16485252 | |
| CPCM Dielectric | -0.03461523 | Eh |
| Nuclear Repulsion | 2781.04654815 | Eh |
| Dispersion correction | -0.021570073 | Eh |
Report data
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