GENERAL INFO
| Title: | fluthiacet-methyl_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363572 |
| 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 | 1.728237 |
| S2 | C15 | 1.765950 |
| S2 | C16 | 1.778905 |
| S3 | C23 | 1.799675 |
| S3 | C20 | 1.761175 |
| F4 | C19 | 1.337313 |
| O5 | C16 | 1.209993 |
| O6 | C24 | 1.317022 |
| O6 | C25 | 1.430892 |
| O7 | C24 | 1.207552 |
| N8 | C15 | 1.361562 |
| N8 | N9 | 1.394226 |
| N8 | C13 | 1.465185 |
| N9 | C16 | 1.343524 |
| N9 | C14 | 1.460337 |
| N10 | C15 | 1.271842 |
| N10 | C17 | 1.385896 |
| C11 | C13 | 1.515235 |
| C11 | H27 | 1.090200 |
| C11 | H26 | 1.092684 |
| C11 | C12 | 1.519696 |
| C12 | H28 | 1.092686 |
| C12 | C14 | 1.515656 |
| C12 | H29 | 1.090086 |
| C13 | H31 | 1.094056 |
| C13 | H30 | 1.085626 |
| C14 | H33 | 1.092960 |
| C14 | H32 | 1.086528 |
| C17 | C19 | 1.390459 |
| C17 | C18 | 1.394980 |
| C18 | H34 | 1.081371 |
| C18 | C20 | 1.391106 |
| C19 | C21 | 1.376014 |
| C20 | C22 | 1.394431 |
| C21 | H35 | 1.082045 |
| C21 | C22 | 1.384292 |
| C23 | C24 | 1.510276 |
| C23 | H36 | 1.089691 |
| C23 | H37 | 1.094978 |
| C25 | H39 | 1.089742 |
| C25 | H38 | 1.089419 |
| C25 | H40 | 1.085589 |
Solvation input
| CPCM Dielectric | -0.04166286Eh |
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 | -2327.13766685 | Eh |
| Nuclear Repulsion | 2777.97856050 | Eh |
| Electronic Energy | -5105.11622736 | Eh |
| One Electron Energy | -8726.01642576 | Eh |
| Two Electron Energy | 3620.90019841 | Eh |
| Potential Energy | -4647.97590035 | Eh |
| Kinetic Energy | 2320.83823350 | Eh |
| Virial Ratio | 2.00271429 | |
| Dispersion correction | -0.021422284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.64259 | -32.74475 | 1.89784 |
| y | 9.79300 | -10.23919 | -0.44619 |
| z | -7.66210 | 6.66693 | -0.99516 |
| μ [Debye] | 5.56371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13766685 | Eh |
| Final Single Point Energy | -2327.15908914 | |
| CPCM Dielectric | -0.04166286 | Eh |
| Nuclear Repulsion | 2777.9785605 | Eh |
| Dispersion correction | -0.021422284 | Eh |
Report data
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