GENERAL INFO
| Title: | fluthiacet-methyl_CONF138_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363586 |
| 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 | 1.728162 |
| S2 | C16 | 1.778890 |
| S2 | C15 | 1.762617 |
| S3 | C20 | 1.761436 |
| S3 | C23 | 1.795110 |
| F4 | C19 | 1.339534 |
| O5 | C16 | 1.209705 |
| O6 | C24 | 1.321944 |
| O6 | C25 | 1.431323 |
| O7 | C24 | 1.204171 |
| N8 | N9 | 1.393496 |
| N8 | C13 | 1.463569 |
| N8 | C15 | 1.360167 |
| N9 | C16 | 1.344722 |
| N9 | C14 | 1.461219 |
| N10 | C15 | 1.271870 |
| N10 | C17 | 1.386986 |
| C11 | H27 | 1.090111 |
| C11 | H26 | 1.092613 |
| C11 | C12 | 1.519485 |
| C11 | C13 | 1.515492 |
| C12 | H29 | 1.090032 |
| C12 | C14 | 1.515875 |
| C12 | H28 | 1.092679 |
| C13 | H31 | 1.093956 |
| C13 | H30 | 1.085781 |
| C14 | H33 | 1.092955 |
| C14 | H32 | 1.086560 |
| C17 | C19 | 1.391657 |
| C17 | C18 | 1.392665 |
| C18 | H34 | 1.080835 |
| C18 | C20 | 1.389478 |
| C19 | C21 | 1.377426 |
| C20 | C22 | 1.395488 |
| C21 | H35 | 1.082116 |
| C21 | C22 | 1.383180 |
| C23 | C24 | 1.512488 |
| C23 | H36 | 1.094910 |
| C23 | H37 | 1.089843 |
| C25 | H39 | 1.089435 |
| C25 | H38 | 1.089420 |
| C25 | H40 | 1.085870 |
Solvation input
| CPCM Dielectric | -0.04550715Eh |
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 | -2327.13793765 | Eh |
| Nuclear Repulsion | 2712.46624544 | Eh |
| Electronic Energy | -5039.60418309 | Eh |
| One Electron Energy | -8594.91605866 | Eh |
| Two Electron Energy | 3555.31187558 | Eh |
| Potential Energy | -4647.98254986 | Eh |
| Kinetic Energy | 2320.84461220 | Eh |
| Virial Ratio | 2.00271165 | |
| Dispersion correction | -0.019891141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.90199 | -29.79931 | 3.10268 |
| y | 19.50960 | -17.22803 | 2.28156 |
| z | -18.39799 | 16.52422 | -1.87377 |
| μ [Debye] | 10.88625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13793765 | Eh |
| Final Single Point Energy | -2327.15782879 | |
| CPCM Dielectric | -0.04550715 | Eh |
| Nuclear Repulsion | 2712.46624544 | Eh |
| Dispersion correction | -0.019891141 | Eh |
Report data
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