GENERAL INFO
| Title: | fluthiacet-methyl_CONF139_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363585 |
| 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 | 1.728170 |
| S2 | C16 | 1.778544 |
| S2 | C15 | 1.762642 |
| S3 | C20 | 1.761361 |
| S3 | C23 | 1.793728 |
| F4 | C19 | 1.339607 |
| O5 | C16 | 1.209918 |
| O6 | C24 | 1.321840 |
| O6 | C25 | 1.430861 |
| O7 | C24 | 1.203830 |
| N8 | C13 | 1.464692 |
| N8 | N9 | 1.393759 |
| N8 | C15 | 1.361503 |
| N9 | C16 | 1.343902 |
| N9 | C14 | 1.460220 |
| N10 | C15 | 1.271936 |
| N10 | C17 | 1.387276 |
| C11 | C13 | 1.515370 |
| C11 | H27 | 1.089875 |
| C11 | H26 | 1.092305 |
| C11 | C12 | 1.519366 |
| C12 | H28 | 1.092466 |
| C12 | H29 | 1.090005 |
| C12 | C14 | 1.515555 |
| C13 | H30 | 1.085618 |
| C13 | H31 | 1.093644 |
| C14 | H33 | 1.092760 |
| C14 | H32 | 1.086381 |
| C17 | C19 | 1.392078 |
| C17 | C18 | 1.392362 |
| C18 | H34 | 1.080965 |
| C18 | C20 | 1.389659 |
| C19 | C21 | 1.377033 |
| C20 | C22 | 1.395224 |
| C21 | H35 | 1.082077 |
| C21 | C22 | 1.383357 |
| C23 | C24 | 1.512329 |
| C23 | H36 | 1.095013 |
| C23 | H37 | 1.090369 |
| C25 | H39 | 1.089293 |
| C25 | H38 | 1.089486 |
| C25 | H40 | 1.085937 |
Solvation input
| CPCM Dielectric | -0.04571561Eh |
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 | -2327.13796913 | Eh |
| Nuclear Repulsion | 2711.09650612 | Eh |
| Electronic Energy | -5038.23447524 | Eh |
| One Electron Energy | -8592.32180780 | Eh |
| Two Electron Energy | 3554.08733255 | Eh |
| Potential Energy | -4647.99014533 | Eh |
| Kinetic Energy | 2320.85217621 | Eh |
| Virial Ratio | 2.00270840 | |
| Dispersion correction | -0.019853500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.35095 | -29.41636 | 2.93459 |
| y | 19.40324 | -17.02631 | 2.37692 |
| z | -18.74629 | 16.80157 | -1.94473 |
| μ [Debye] | 10.79697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13796913 | Eh |
| Final Single Point Energy | -2327.15782263 | |
| CPCM Dielectric | -0.04571561 | Eh |
| Nuclear Repulsion | 2711.09650612 | Eh |
| Dispersion correction | -0.019853500 | Eh |
Report data
This HTML file
