GENERAL INFO
| Title: | fluthiacet-methyl_CONF192_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363647 |
| 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 | 1.725594 |
| S2 | C16 | 1.782701 |
| S2 | C15 | 1.764796 |
| S3 | C20 | 1.767708 |
| S3 | C23 | 1.803934 |
| F4 | C19 | 1.338402 |
| O5 | C16 | 1.206050 |
| O6 | C25 | 1.428526 |
| O6 | C24 | 1.324211 |
| O7 | C24 | 1.202653 |
| N8 | N9 | 1.391739 |
| N8 | C15 | 1.359846 |
| N8 | C13 | 1.461818 |
| N9 | C14 | 1.460073 |
| N9 | C16 | 1.347740 |
| N10 | C15 | 1.268168 |
| N10 | C17 | 1.383134 |
| C11 | C12 | 1.520175 |
| C11 | H27 | 1.090660 |
| C11 | C13 | 1.516453 |
| C11 | H26 | 1.093211 |
| C12 | H29 | 1.090508 |
| C12 | C14 | 1.516185 |
| C12 | H28 | 1.093141 |
| C13 | H30 | 1.086280 |
| C13 | H31 | 1.094627 |
| C14 | H32 | 1.086941 |
| C14 | H33 | 1.094173 |
| C17 | C18 | 1.392840 |
| C17 | C19 | 1.393861 |
| C18 | H34 | 1.082043 |
| C18 | C20 | 1.390361 |
| C19 | C21 | 1.377520 |
| C20 | C22 | 1.395150 |
| C21 | H35 | 1.082274 |
| C21 | C22 | 1.385418 |
| C23 | H36 | 1.089468 |
| C23 | C24 | 1.509007 |
| C23 | H37 | 1.094967 |
| C25 | H38 | 1.090426 |
| C25 | H40 | 1.090075 |
| C25 | H39 | 1.086339 |
Solvation input
| CPCM Dielectric | -0.03319479Eh |
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 | -2327.14286583 | Eh |
| Nuclear Repulsion | 2712.18340260 | Eh |
| Electronic Energy | -5039.32626843 | Eh |
| One Electron Energy | -8595.01396679 | Eh |
| Two Electron Energy | 3555.68769836 | Eh |
| Potential Energy | -4647.99454708 | Eh |
| Kinetic Energy | 2320.85168124 | Eh |
| Virial Ratio | 2.00271072 | |
| Dispersion correction | -0.020047355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.78377 | -25.57292 | 1.21086 |
| y | 7.84096 | -8.02217 | -0.18121 |
| z | 12.49240 | -11.75080 | 0.74160 |
| μ [Debye] | 3.63840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14286583 | Eh |
| Final Single Point Energy | -2327.16291319 | |
| CPCM Dielectric | -0.03319479 | Eh |
| Nuclear Repulsion | 2712.1834026 | Eh |
| Dispersion correction | -0.020047355 | Eh |
Report data
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