GENERAL INFO
| Title: | fluthiacet-methyl_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363559 |
| 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 | 1.722956 |
| S2 | C16 | 1.777889 |
| S2 | C15 | 1.767952 |
| S3 | C20 | 1.767515 |
| S3 | C23 | 1.822608 |
| F4 | C19 | 1.333894 |
| O5 | C16 | 1.209240 |
| O6 | C24 | 1.322113 |
| O6 | C25 | 1.429240 |
| O7 | C24 | 1.207032 |
| N8 | N9 | 1.392460 |
| N8 | C15 | 1.359668 |
| N8 | C13 | 1.462477 |
| N9 | C16 | 1.344204 |
| N9 | C14 | 1.462513 |
| N10 | C17 | 1.380182 |
| N10 | C15 | 1.271928 |
| C11 | H27 | 1.092795 |
| C11 | H26 | 1.090101 |
| C11 | C13 | 1.515189 |
| C11 | C12 | 1.518396 |
| C12 | H29 | 1.092575 |
| C12 | H28 | 1.090111 |
| C12 | C14 | 1.514775 |
| C13 | H31 | 1.085656 |
| C13 | H30 | 1.093871 |
| C14 | H32 | 1.093035 |
| C14 | H33 | 1.086637 |
| C17 | C19 | 1.395936 |
| C17 | C18 | 1.394925 |
| C18 | C20 | 1.393029 |
| C18 | H34 | 1.082380 |
| C19 | C21 | 1.375559 |
| C20 | C22 | 1.392032 |
| C21 | H35 | 1.082091 |
| C21 | C22 | 1.385924 |
| C23 | C24 | 1.502187 |
| C23 | H36 | 1.090376 |
| C23 | H37 | 1.087717 |
| C25 | H40 | 1.085757 |
| C25 | H38 | 1.089583 |
| C25 | H39 | 1.089462 |
Solvation input
| CPCM Dielectric | -0.04148577Eh |
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 | -2327.13443271 | Eh |
| Nuclear Repulsion | 2777.62582157 | Eh |
| Electronic Energy | -5104.76025428 | Eh |
| One Electron Energy | -8725.14697892 | Eh |
| Two Electron Energy | 3620.38672464 | Eh |
| Potential Energy | -4647.98559302 | Eh |
| Kinetic Energy | 2320.85116031 | Eh |
| Virial Ratio | 2.00270731 | |
| Dispersion correction | -0.022278423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.81014 | -30.02383 | 1.78631 |
| y | 1.05738 | -3.17630 | -2.11892 |
| z | 2.51681 | -1.75285 | 0.76396 |
| μ [Debye] | 7.30710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13443271 | Eh |
| Final Single Point Energy | -2327.15671113 | |
| CPCM Dielectric | -0.04148577 | Eh |
| Nuclear Repulsion | 2777.62582157 | Eh |
| Dispersion correction | -0.022278423 | Eh |
Report data
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