GENERAL INFO
| Title: | fluthiacet-methyl_CONF98_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363538 |
| 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 | 1.724136 |
| S2 | C15 | 1.762317 |
| S2 | C16 | 1.779522 |
| S3 | C23 | 1.815339 |
| S3 | C20 | 1.768601 |
| F4 | C19 | 1.337859 |
| O5 | C16 | 1.209795 |
| O6 | C25 | 1.430719 |
| O6 | C24 | 1.321694 |
| O7 | C24 | 1.206113 |
| N8 | C15 | 1.362740 |
| N8 | C13 | 1.465552 |
| N8 | N9 | 1.394216 |
| N9 | C16 | 1.342929 |
| N9 | C14 | 1.459786 |
| N10 | C15 | 1.272483 |
| N10 | C17 | 1.386971 |
| C11 | H27 | 1.092676 |
| C11 | H26 | 1.090189 |
| C11 | C13 | 1.515511 |
| C11 | C12 | 1.519625 |
| C12 | H29 | 1.092587 |
| C12 | C14 | 1.515387 |
| C12 | H28 | 1.090101 |
| C13 | H31 | 1.085575 |
| C13 | H30 | 1.094091 |
| C14 | H33 | 1.086584 |
| C14 | H32 | 1.093097 |
| C17 | C19 | 1.394824 |
| C17 | C18 | 1.390305 |
| C18 | H34 | 1.082337 |
| C18 | C20 | 1.390846 |
| C19 | C21 | 1.376052 |
| C20 | C22 | 1.393120 |
| C21 | H35 | 1.081925 |
| C21 | C22 | 1.385811 |
| C23 | C24 | 1.507581 |
| C23 | H37 | 1.092687 |
| C23 | H36 | 1.087797 |
| C25 | H39 | 1.085622 |
| C25 | H40 | 1.089309 |
| C25 | H38 | 1.089454 |
Solvation input
| CPCM Dielectric | -0.04439494Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13519668 | Eh |
| Nuclear Repulsion | 2790.37110464 | Eh |
| Electronic Energy | -5117.50630132 | Eh |
| One Electron Energy | -8750.54090978 | Eh |
| Two Electron Energy | 3633.03460846 | Eh |
| Potential Energy | -4647.99372739 | Eh |
| Kinetic Energy | 2320.85853071 | Eh |
| Virial Ratio | 2.00270446 | |
| Dispersion correction | -0.022176445 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.20828 | -31.58792 | 3.62036 |
| y | 8.38955 | -8.55976 | -0.17021 |
| z | -12.82946 | 10.48907 | -2.34038 |
| μ [Debye] | 10.96612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13519668 | Eh |
| Final Single Point Energy | -2327.15737312 | |
| CPCM Dielectric | -0.04439494 | Eh |
| Nuclear Repulsion | 2790.37110464 | Eh |
| Dispersion correction | -0.022176445 | Eh |
Report data
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