GENERAL INFO
| Title: | fluthiacet-methyl_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363594 |
| 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 | 1.722671 |
| S2 | C16 | 1.778297 |
| S2 | C15 | 1.761117 |
| S3 | C20 | 1.767233 |
| S3 | C23 | 1.823944 |
| F4 | C19 | 1.337538 |
| O5 | C16 | 1.209952 |
| O6 | C24 | 1.320756 |
| O6 | C25 | 1.430107 |
| O7 | C24 | 1.207328 |
| N8 | N9 | 1.393017 |
| N8 | C15 | 1.362724 |
| N8 | C13 | 1.465814 |
| N9 | C14 | 1.460632 |
| N9 | C16 | 1.342585 |
| N10 | C15 | 1.272797 |
| N10 | C17 | 1.384412 |
| C11 | C12 | 1.519051 |
| C11 | H26 | 1.092590 |
| C11 | H27 | 1.090110 |
| C11 | C13 | 1.515300 |
| C12 | H29 | 1.090032 |
| C12 | H28 | 1.092560 |
| C12 | C14 | 1.515433 |
| C13 | H31 | 1.094062 |
| C13 | H30 | 1.085391 |
| C14 | H33 | 1.092956 |
| C14 | H32 | 1.086511 |
| C17 | C18 | 1.393084 |
| C17 | C19 | 1.393755 |
| C18 | H34 | 1.081966 |
| C18 | C20 | 1.389288 |
| C19 | C21 | 1.378376 |
| C20 | C22 | 1.394673 |
| C21 | C22 | 1.383853 |
| C21 | H35 | 1.082044 |
| C23 | H37 | 1.087560 |
| C23 | C24 | 1.503719 |
| C23 | H36 | 1.091855 |
| C25 | H39 | 1.090139 |
| C25 | H40 | 1.089461 |
| C25 | H38 | 1.085833 |
Solvation input
| CPCM Dielectric | -0.04083654Eh |
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 | -2327.13539400 | Eh |
| Nuclear Repulsion | 2745.11520299 | Eh |
| Electronic Energy | -5072.25059698 | Eh |
| One Electron Energy | -8660.24065142 | Eh |
| Two Electron Energy | 3587.99005444 | Eh |
| Potential Energy | -4648.00077294 | Eh |
| Kinetic Energy | 2320.86537895 | Eh |
| Virial Ratio | 2.00270158 | |
| Dispersion correction | -0.021775607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.48151 | -28.05849 | 2.42302 |
| y | 23.40493 | -20.70911 | 2.69582 |
| z | -2.79389 | 2.26846 | -0.52543 |
| μ [Debye] | 9.30957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.135394 | Eh |
| Final Single Point Energy | -2327.1571696 | |
| CPCM Dielectric | -0.04083654 | Eh |
| Nuclear Repulsion | 2745.11520299 | Eh |
| Dispersion correction | -0.021775607 | Eh |
Report data
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