GENERAL INFO
| Title: | fluthiacet-methyl_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363574 |
| 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 | 1.722615 |
| S2 | C16 | 1.778987 |
| S2 | C15 | 1.763666 |
| S3 | C20 | 1.768925 |
| S3 | C23 | 1.828858 |
| F4 | C19 | 1.337789 |
| O5 | C16 | 1.209413 |
| O6 | C24 | 1.321848 |
| O6 | C25 | 1.428508 |
| O7 | C24 | 1.206992 |
| N8 | C13 | 1.463223 |
| N8 | N9 | 1.393564 |
| N8 | C15 | 1.360703 |
| N9 | C14 | 1.460965 |
| N9 | C16 | 1.345280 |
| N10 | C15 | 1.272594 |
| N10 | C17 | 1.383146 |
| C11 | C12 | 1.519781 |
| C11 | H26 | 1.092448 |
| C11 | H27 | 1.089862 |
| C11 | C13 | 1.515509 |
| C12 | C14 | 1.515285 |
| C12 | H28 | 1.092402 |
| C12 | H29 | 1.089976 |
| C13 | H30 | 1.085378 |
| C13 | H31 | 1.093998 |
| C14 | H32 | 1.086283 |
| C14 | H33 | 1.092929 |
| C17 | C18 | 1.394118 |
| C17 | C19 | 1.392873 |
| C18 | H34 | 1.081898 |
| C18 | C20 | 1.389181 |
| C19 | C21 | 1.378509 |
| C20 | C22 | 1.394969 |
| C21 | H35 | 1.082195 |
| C21 | C22 | 1.383427 |
| C23 | H36 | 1.087921 |
| C23 | C24 | 1.502666 |
| C23 | H37 | 1.090037 |
| C25 | H38 | 1.089997 |
| C25 | H39 | 1.085951 |
| C25 | H40 | 1.090053 |
Solvation input
| CPCM Dielectric | -0.03923620Eh |
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 | -2327.13447433 | Eh |
| Nuclear Repulsion | 2791.66432486 | Eh |
| Electronic Energy | -5118.79879918 | Eh |
| One Electron Energy | -8752.98496298 | Eh |
| Two Electron Energy | 3634.18616380 | Eh |
| Potential Energy | -4647.99597798 | Eh |
| Kinetic Energy | 2320.86150366 | Eh |
| Virial Ratio | 2.00270286 | |
| Dispersion correction | -0.023172516 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.28881 | -28.55951 | 1.72930 |
| y | 3.87694 | -4.96277 | -1.08582 |
| z | 10.91826 | -10.45245 | 0.46581 |
| μ [Debye] | 5.32351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13447433 | Eh |
| Final Single Point Energy | -2327.15764684 | |
| CPCM Dielectric | -0.0392362 | Eh |
| Nuclear Repulsion | 2791.66432486 | Eh |
| Dispersion correction | -0.023172516 | Eh |
Report data
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