GENERAL INFO
| Title: | fluthiacet-methyl_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363642 |
| 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 | 1.723124 |
| S2 | C16 | 1.780697 |
| S2 | C15 | 1.764966 |
| S3 | C20 | 1.768408 |
| S3 | C23 | 1.828946 |
| F4 | C19 | 1.338050 |
| O5 | C16 | 1.205956 |
| O6 | C25 | 1.427048 |
| O6 | C24 | 1.322332 |
| O7 | C24 | 1.204845 |
| N8 | C13 | 1.462104 |
| N8 | N9 | 1.392557 |
| N8 | C15 | 1.360533 |
| N9 | C16 | 1.347570 |
| N9 | C14 | 1.460333 |
| N10 | C15 | 1.269128 |
| N10 | C17 | 1.382255 |
| C11 | C12 | 1.520197 |
| C11 | H27 | 1.093141 |
| C11 | H26 | 1.090657 |
| C11 | C13 | 1.516608 |
| C12 | C14 | 1.516328 |
| C12 | H29 | 1.093003 |
| C12 | H28 | 1.090647 |
| C13 | H31 | 1.086464 |
| C13 | H30 | 1.094869 |
| C14 | H33 | 1.087084 |
| C14 | H32 | 1.093959 |
| C17 | C18 | 1.394964 |
| C17 | C19 | 1.393496 |
| C18 | H34 | 1.082221 |
| C18 | C20 | 1.388861 |
| C19 | C21 | 1.378608 |
| C20 | C22 | 1.394631 |
| C21 | C22 | 1.383214 |
| C21 | H35 | 1.082185 |
| C23 | H37 | 1.088291 |
| C23 | C24 | 1.502939 |
| C23 | H36 | 1.090025 |
| C25 | H39 | 1.089734 |
| C25 | H40 | 1.086394 |
| C25 | H38 | 1.090582 |
Solvation input
| CPCM Dielectric | -0.03231364Eh |
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 | -2327.14079830 | Eh |
| Nuclear Repulsion | 2790.97498584 | Eh |
| Electronic Energy | -5118.11578414 | Eh |
| One Electron Energy | -8751.36925333 | Eh |
| Two Electron Energy | 3633.25346919 | Eh |
| Potential Energy | -4648.01019743 | Eh |
| Kinetic Energy | 2320.86939912 | Eh |
| Virial Ratio | 2.00270218 | |
| Dispersion correction | -0.023258753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.31595 | -29.41840 | 1.89755 |
| y | 4.51814 | -5.58374 | -1.06561 |
| z | -9.64902 | 9.22043 | -0.42859 |
| μ [Debye] | 5.63793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.1407983 | Eh |
| Final Single Point Energy | -2327.16405706 | |
| CPCM Dielectric | -0.03231364 | Eh |
| Nuclear Repulsion | 2790.97498584 | Eh |
| Dispersion correction | -0.023258753 | Eh |
Report data
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