GENERAL INFO
| Title: | fluthiacet-methyl_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363544 |
| 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 | 1.722712 |
| S2 | C15 | 1.761948 |
| S2 | C16 | 1.780007 |
| S3 | C20 | 1.768631 |
| S3 | C23 | 1.827121 |
| F4 | C19 | 1.337531 |
| O5 | C16 | 1.209609 |
| O6 | C25 | 1.429732 |
| O6 | C24 | 1.321919 |
| O7 | C24 | 1.206925 |
| N8 | C15 | 1.363331 |
| N8 | N9 | 1.393819 |
| N8 | C13 | 1.465764 |
| N9 | C16 | 1.342591 |
| N9 | C14 | 1.459261 |
| N10 | C15 | 1.272054 |
| N10 | C17 | 1.384810 |
| C11 | H26 | 1.092600 |
| C11 | H27 | 1.090294 |
| C11 | C13 | 1.515200 |
| C11 | C12 | 1.519415 |
| C12 | H28 | 1.092503 |
| C12 | H29 | 1.089997 |
| C12 | C14 | 1.515682 |
| C13 | H30 | 1.085623 |
| C13 | H31 | 1.094132 |
| C14 | H33 | 1.092974 |
| C14 | H32 | 1.086586 |
| C17 | C18 | 1.393161 |
| C17 | C19 | 1.393417 |
| C18 | H34 | 1.081814 |
| C18 | C20 | 1.388480 |
| C19 | C21 | 1.378754 |
| C20 | C22 | 1.394333 |
| C21 | C22 | 1.383813 |
| C21 | H35 | 1.082072 |
| C23 | H37 | 1.088123 |
| C23 | C24 | 1.502634 |
| C23 | H36 | 1.089958 |
| C25 | H40 | 1.089702 |
| C25 | H39 | 1.089183 |
| C25 | H38 | 1.085570 |
Solvation input
| CPCM Dielectric | -0.03994888Eh |
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 | -2327.13561873 | Eh |
| Nuclear Repulsion | 2754.20689901 | Eh |
| Electronic Energy | -5081.34251774 | Eh |
| One Electron Energy | -8678.03289045 | Eh |
| Two Electron Energy | 3596.69037270 | Eh |
| Potential Energy | -4648.00094696 | Eh |
| Kinetic Energy | 2320.86532822 | Eh |
| Virial Ratio | 2.00270170 | |
| Dispersion correction | -0.022279361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.42786 | -27.64056 | 1.78730 |
| y | 20.32956 | -18.46445 | 1.86510 |
| z | -2.51415 | 3.49506 | 0.98091 |
| μ [Debye] | 7.02348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13561873 | Eh |
| Final Single Point Energy | -2327.1578981 | |
| CPCM Dielectric | -0.03994888 | Eh |
| Nuclear Repulsion | 2754.20689901 | Eh |
| Dispersion correction | -0.022279361 | Eh |
Report data
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