GENERAL INFO
| Title: | fluthiacet-methyl_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363577 |
| 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 | 1.723726 |
| S2 | C16 | 1.779628 |
| S2 | C15 | 1.765020 |
| S3 | C20 | 1.767471 |
| S3 | C23 | 1.824551 |
| F4 | C19 | 1.333597 |
| O5 | C16 | 1.209956 |
| O6 | C25 | 1.429989 |
| O6 | C24 | 1.321757 |
| O7 | C24 | 1.208300 |
| N8 | N9 | 1.393384 |
| N8 | C15 | 1.364521 |
| N8 | C13 | 1.467387 |
| N9 | C16 | 1.341172 |
| N9 | C14 | 1.459581 |
| N10 | C17 | 1.382395 |
| N10 | C15 | 1.271845 |
| C11 | C12 | 1.519633 |
| C11 | H26 | 1.092543 |
| C11 | H27 | 1.090084 |
| C11 | C13 | 1.515426 |
| C12 | C14 | 1.515769 |
| C12 | H28 | 1.092557 |
| C12 | H29 | 1.090100 |
| C13 | H31 | 1.094127 |
| C13 | H30 | 1.085300 |
| C14 | H33 | 1.092972 |
| C14 | H32 | 1.086563 |
| C17 | C18 | 1.391944 |
| C17 | C19 | 1.395824 |
| C18 | C20 | 1.392891 |
| C18 | H34 | 1.083228 |
| C19 | C21 | 1.374599 |
| C20 | C22 | 1.391441 |
| C21 | H35 | 1.081943 |
| C21 | C22 | 1.387919 |
| C23 | H36 | 1.088409 |
| C23 | H37 | 1.090510 |
| C23 | C24 | 1.501408 |
| C25 | H40 | 1.089339 |
| C25 | H39 | 1.089364 |
| C25 | H38 | 1.085669 |
Solvation input
| CPCM Dielectric | -0.04191393Eh |
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 | -2327.13635334 | Eh |
| Nuclear Repulsion | 2747.46038713 | Eh |
| Electronic Energy | -5074.59674047 | Eh |
| One Electron Energy | -8665.58727373 | Eh |
| Two Electron Energy | 3590.99053326 | Eh |
| Potential Energy | -4647.99132738 | Eh |
| Kinetic Energy | 2320.85497404 | Eh |
| Virial Ratio | 2.00270649 | |
| Dispersion correction | -0.021650009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.84692 | -25.12115 | 1.72577 |
| y | 1.40301 | -2.37472 | -0.97171 |
| z | 0.24928 | -0.84585 | -0.59657 |
| μ [Debye] | 5.25754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13635334 | Eh |
| Final Single Point Energy | -2327.15800335 | |
| CPCM Dielectric | -0.04191393 | Eh |
| Nuclear Repulsion | 2747.46038713 | Eh |
| Dispersion correction | -0.021650009 | Eh |
Report data
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