GENERAL INFO
| Title: | fluthiacet-methyl_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363565 |
| 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 | 1.728141 |
| S2 | C15 | 1.762555 |
| S2 | C16 | 1.778495 |
| S3 | C20 | 1.762603 |
| S3 | C23 | 1.804285 |
| F4 | C19 | 1.339921 |
| O5 | C16 | 1.209823 |
| O6 | C24 | 1.319108 |
| O6 | C25 | 1.429889 |
| O7 | C24 | 1.207399 |
| N8 | N9 | 1.393955 |
| N8 | C15 | 1.361369 |
| N8 | C13 | 1.464948 |
| N9 | C16 | 1.343405 |
| N9 | C14 | 1.460176 |
| N10 | C15 | 1.272614 |
| N10 | C17 | 1.387033 |
| C11 | H26 | 1.092518 |
| C11 | C12 | 1.519136 |
| C11 | H27 | 1.089972 |
| C11 | C13 | 1.515079 |
| C12 | H29 | 1.089964 |
| C12 | H28 | 1.092453 |
| C12 | C14 | 1.515385 |
| C13 | H31 | 1.093828 |
| C13 | H30 | 1.085500 |
| C14 | H33 | 1.092942 |
| C14 | H32 | 1.086461 |
| C17 | C18 | 1.393292 |
| C17 | C19 | 1.391814 |
| C18 | C20 | 1.389487 |
| C18 | H34 | 1.080107 |
| C19 | C21 | 1.377073 |
| C20 | C22 | 1.396243 |
| C21 | H35 | 1.082132 |
| C21 | C22 | 1.382407 |
| C23 | H37 | 1.088404 |
| C23 | C24 | 1.508170 |
| C23 | H36 | 1.093516 |
| C25 | H39 | 1.089394 |
| C25 | H40 | 1.085344 |
| C25 | H38 | 1.089164 |
Solvation input
| CPCM Dielectric | -0.04075860Eh |
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 | -2327.13702339 | Eh |
| Nuclear Repulsion | 2720.06453068 | Eh |
| Electronic Energy | -5047.20155407 | Eh |
| One Electron Energy | -8610.38555490 | Eh |
| Two Electron Energy | 3563.18400083 | Eh |
| Potential Energy | -4647.99348421 | Eh |
| Kinetic Energy | 2320.85646082 | Eh |
| Virial Ratio | 2.00270614 | |
| Dispersion correction | -0.019740108 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.70053 | -28.34693 | 1.35359 |
| y | 17.58921 | -16.64608 | 0.94313 |
| z | 13.31641 | -11.34949 | 1.96693 |
| μ [Debye] | 6.52530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13702339 | Eh |
| Final Single Point Energy | -2327.1567635 | |
| CPCM Dielectric | -0.0407586 | Eh |
| Nuclear Repulsion | 2720.06453068 | Eh |
| Dispersion correction | -0.019740108 | Eh |
Report data
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