GENERAL INFO
| Title: | fluthiacet-methyl_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363553 |
| 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 | 1.722903 |
| S2 | C16 | 1.779160 |
| S2 | C15 | 1.766344 |
| S3 | C23 | 1.824207 |
| S3 | C20 | 1.767477 |
| F4 | C19 | 1.334242 |
| O5 | C16 | 1.209344 |
| O6 | C24 | 1.321358 |
| O6 | C25 | 1.430087 |
| O7 | C24 | 1.207175 |
| N8 | N9 | 1.394586 |
| N8 | C15 | 1.359132 |
| N8 | C13 | 1.463684 |
| N9 | C16 | 1.345210 |
| N9 | C14 | 1.461680 |
| N10 | C15 | 1.272781 |
| N10 | C17 | 1.385075 |
| C11 | H27 | 1.089918 |
| C11 | C13 | 1.515497 |
| C11 | C12 | 1.519332 |
| C11 | H26 | 1.092427 |
| C12 | H28 | 1.092506 |
| C12 | C14 | 1.515541 |
| C12 | H29 | 1.090149 |
| C13 | H31 | 1.093939 |
| C13 | H30 | 1.085755 |
| C14 | H33 | 1.093062 |
| C14 | H32 | 1.086524 |
| C17 | C18 | 1.393408 |
| C17 | C19 | 1.393071 |
| C18 | H34 | 1.082807 |
| C18 | C20 | 1.391299 |
| C19 | C21 | 1.377137 |
| C20 | C22 | 1.392246 |
| C21 | C22 | 1.386086 |
| C21 | H35 | 1.081678 |
| C23 | C24 | 1.503282 |
| C23 | H37 | 1.090094 |
| C23 | H36 | 1.087816 |
| C25 | H38 | 1.089715 |
| C25 | H39 | 1.088960 |
| C25 | H40 | 1.085544 |
Solvation input
| CPCM Dielectric | -0.04098473Eh |
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 | -2327.13674877 | Eh |
| Nuclear Repulsion | 2754.59764557 | Eh |
| Electronic Energy | -5081.73439434 | Eh |
| One Electron Energy | -8678.85605664 | Eh |
| Two Electron Energy | 3597.12166230 | Eh |
| Potential Energy | -4647.99277321 | Eh |
| Kinetic Energy | 2320.85602444 | Eh |
| Virial Ratio | 2.00270621 | |
| Dispersion correction | -0.022003294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.93620 | -27.53974 | 1.39647 |
| y | 2.52959 | -3.94574 | -1.41615 |
| z | -20.72700 | 18.16221 | -2.56479 |
| μ [Debye] | 8.24959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13674877 | Eh |
| Final Single Point Energy | -2327.15875206 | |
| CPCM Dielectric | -0.04098473 | Eh |
| Nuclear Repulsion | 2754.59764557 | Eh |
| Dispersion correction | -0.022003294 | Eh |
Report data
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