GENERAL INFO
| Title: | fluthiacet-methyl_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363658 |
| 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 | 1.728423 |
| S2 | C16 | 1.782268 |
| S2 | C15 | 1.764674 |
| S3 | C20 | 1.761637 |
| S3 | C23 | 1.795657 |
| F4 | C19 | 1.339355 |
| O5 | C16 | 1.206180 |
| O6 | C24 | 1.322193 |
| O6 | C25 | 1.429057 |
| O7 | C24 | 1.201697 |
| N8 | C13 | 1.461499 |
| N8 | N9 | 1.391800 |
| N8 | C15 | 1.359730 |
| N9 | C16 | 1.347343 |
| N9 | C14 | 1.460550 |
| N10 | C15 | 1.267610 |
| N10 | C17 | 1.384562 |
| C11 | C13 | 1.516291 |
| C11 | H27 | 1.090560 |
| C11 | H26 | 1.093169 |
| C11 | C12 | 1.520069 |
| C12 | H29 | 1.090546 |
| C12 | C14 | 1.516677 |
| C12 | H28 | 1.093116 |
| C13 | H30 | 1.086663 |
| C13 | H31 | 1.094826 |
| C14 | H33 | 1.093894 |
| C14 | H32 | 1.087065 |
| C17 | C19 | 1.391700 |
| C17 | C18 | 1.393097 |
| C18 | H34 | 1.081055 |
| C18 | C20 | 1.389231 |
| C19 | C21 | 1.377602 |
| C20 | C22 | 1.395744 |
| C21 | H35 | 1.082327 |
| C21 | C22 | 1.383293 |
| C23 | C24 | 1.513980 |
| C23 | H36 | 1.095199 |
| C23 | H37 | 1.090181 |
| C25 | H38 | 1.090067 |
| C25 | H40 | 1.089934 |
| C25 | H39 | 1.086557 |
Solvation input
| CPCM Dielectric | -0.03732706Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14385588 | Eh |
| Nuclear Repulsion | 2713.32753696 | Eh |
| Electronic Energy | -5040.47139284 | Eh |
| One Electron Energy | -8596.58960851 | Eh |
| Two Electron Energy | 3556.11821567 | Eh |
| Potential Energy | -4647.99873890 | Eh |
| Kinetic Energy | 2320.85488302 | Eh |
| Virial Ratio | 2.00270977 | |
| Dispersion correction | -0.019948244 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.98521 | -30.01447 | 2.97074 |
| y | 19.77765 | -17.55788 | 2.21977 |
| z | -18.58647 | 16.78645 | -1.80002 |
| μ [Debye] | 10.47787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14385588 | Eh |
| Final Single Point Energy | -2327.16380412 | |
| CPCM Dielectric | -0.03732706 | Eh |
| Nuclear Repulsion | 2713.32753696 | Eh |
| Dispersion correction | -0.019948244 | Eh |
Report data
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