GENERAL INFO
| Title: | fluthiacet-methyl_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363575 |
| 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 | 1.726775 |
| S2 | C15 | 1.767265 |
| S2 | C16 | 1.779221 |
| S3 | C23 | 1.799946 |
| S3 | C20 | 1.764224 |
| F4 | C19 | 1.336189 |
| O5 | C16 | 1.209848 |
| O6 | C24 | 1.321078 |
| O6 | C25 | 1.430355 |
| O7 | C24 | 1.205042 |
| N8 | C15 | 1.363686 |
| N8 | C13 | 1.465931 |
| N8 | N9 | 1.393097 |
| N9 | C14 | 1.460608 |
| N9 | C16 | 1.342375 |
| N10 | C15 | 1.271638 |
| N10 | C17 | 1.379782 |
| C11 | C13 | 1.515134 |
| C11 | H26 | 1.090202 |
| C11 | H27 | 1.092773 |
| C11 | C12 | 1.519580 |
| C12 | H29 | 1.092685 |
| C12 | C14 | 1.515442 |
| C12 | H28 | 1.090090 |
| C13 | H31 | 1.085186 |
| C13 | H30 | 1.094173 |
| C14 | H32 | 1.093073 |
| C14 | H33 | 1.086582 |
| C17 | C19 | 1.394948 |
| C17 | C18 | 1.394188 |
| C18 | H34 | 1.080696 |
| C18 | C20 | 1.392837 |
| C19 | C21 | 1.374006 |
| C20 | C22 | 1.392752 |
| C21 | H35 | 1.082095 |
| C21 | C22 | 1.386652 |
| C23 | C24 | 1.510352 |
| C23 | H36 | 1.090284 |
| C23 | H37 | 1.094752 |
| C25 | H38 | 1.089534 |
| C25 | H39 | 1.089461 |
| C25 | H40 | 1.085835 |
Solvation input
| CPCM Dielectric | -0.04390146Eh |
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 | -2327.13587913 | Eh |
| Nuclear Repulsion | 2758.74418713 | Eh |
| Electronic Energy | -5085.88006627 | Eh |
| One Electron Energy | -8686.88874678 | Eh |
| Two Electron Energy | 3601.00868052 | Eh |
| Potential Energy | -4647.97021281 | Eh |
| Kinetic Energy | 2320.83433368 | Eh |
| Virial Ratio | 2.00271521 | |
| Dispersion correction | -0.021244583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.28180 | -34.89477 | 3.38702 |
| y | 11.24980 | -11.34667 | -0.09687 |
| z | 9.15370 | -8.93150 | 0.22220 |
| μ [Debye] | 8.63115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13587913 | Eh |
| Final Single Point Energy | -2327.15712372 | |
| CPCM Dielectric | -0.04390146 | Eh |
| Nuclear Repulsion | 2758.74418713 | Eh |
| Dispersion correction | -0.021244583 | Eh |
Report data
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