GENERAL INFO
| Title: | fluthiacet-methyl_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363633 |
| 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 | 1.724850 |
| S2 | C16 | 1.782453 |
| S2 | C15 | 1.770825 |
| S3 | C20 | 1.768927 |
| S3 | C23 | 1.825047 |
| F4 | C19 | 1.334452 |
| O5 | C16 | 1.205982 |
| O6 | C24 | 1.321110 |
| O6 | C25 | 1.427794 |
| O7 | C24 | 1.205664 |
| N8 | N9 | 1.390352 |
| N8 | C15 | 1.359227 |
| N8 | C13 | 1.462424 |
| N9 | C16 | 1.347124 |
| N9 | C14 | 1.459365 |
| N10 | C15 | 1.268193 |
| N10 | C17 | 1.383343 |
| C11 | H26 | 1.093229 |
| C11 | H27 | 1.090761 |
| C11 | C13 | 1.516306 |
| C11 | C12 | 1.520744 |
| C12 | H28 | 1.093155 |
| C12 | H29 | 1.090506 |
| C12 | C14 | 1.517224 |
| C13 | H30 | 1.086426 |
| C13 | H31 | 1.095010 |
| C14 | H33 | 1.094084 |
| C14 | H32 | 1.087127 |
| C17 | C18 | 1.391255 |
| C17 | C19 | 1.394795 |
| C18 | H34 | 1.082954 |
| C18 | C20 | 1.391745 |
| C19 | C21 | 1.375275 |
| C20 | C22 | 1.391619 |
| C21 | C22 | 1.388044 |
| C21 | H35 | 1.082170 |
| C23 | H37 | 1.088393 |
| C23 | H36 | 1.091248 |
| C23 | C24 | 1.503103 |
| C25 | H40 | 1.089838 |
| C25 | H38 | 1.090206 |
| C25 | H39 | 1.086483 |
Solvation input
| CPCM Dielectric | -0.03481369Eh |
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 | -2327.14243215 | Eh |
| Nuclear Repulsion | 2759.82279285 | Eh |
| Electronic Energy | -5086.96522500 | Eh |
| One Electron Energy | -8690.25423681 | Eh |
| Two Electron Energy | 3603.28901181 | Eh |
| Potential Energy | -4648.00375575 | Eh |
| Kinetic Energy | 2320.86132361 | Eh |
| Virial Ratio | 2.00270637 | |
| Dispersion correction | -0.022047101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.40403 | -25.70423 | 1.69980 |
| y | 1.30071 | -2.30819 | -1.00748 |
| z | 3.71067 | -2.90485 | 0.80582 |
| μ [Debye] | 5.42403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14243215 | Eh |
| Final Single Point Energy | -2327.16447925 | |
| CPCM Dielectric | -0.03481369 | Eh |
| Nuclear Repulsion | 2759.82279285 | Eh |
| Dispersion correction | -0.022047101 | Eh |
Report data
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