GENERAL INFO
| Title: | fluthiacet-methyl_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363655 |
| 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 | 1.723575 |
| S2 | C16 | 1.781199 |
| S2 | C15 | 1.770184 |
| S3 | C23 | 1.821993 |
| S3 | C20 | 1.766751 |
| F4 | C19 | 1.333808 |
| O5 | C16 | 1.206820 |
| O6 | C25 | 1.428915 |
| O6 | C24 | 1.323159 |
| O7 | C24 | 1.204599 |
| N8 | C13 | 1.463260 |
| N8 | N9 | 1.391800 |
| N8 | C15 | 1.360563 |
| N9 | C14 | 1.459415 |
| N9 | C16 | 1.346637 |
| N10 | C15 | 1.267881 |
| N10 | C17 | 1.383171 |
| C11 | C12 | 1.520778 |
| C11 | C13 | 1.516694 |
| C11 | H27 | 1.091054 |
| C11 | H26 | 1.093700 |
| C12 | C14 | 1.517302 |
| C12 | H28 | 1.093432 |
| C12 | H29 | 1.090602 |
| C13 | H31 | 1.095596 |
| C13 | H30 | 1.086767 |
| C14 | H32 | 1.087211 |
| C14 | H33 | 1.094250 |
| C17 | C18 | 1.393176 |
| C17 | C19 | 1.393317 |
| C18 | H34 | 1.082614 |
| C18 | C20 | 1.391172 |
| C19 | C21 | 1.376877 |
| C20 | C22 | 1.392797 |
| C21 | C22 | 1.386147 |
| C21 | H35 | 1.082307 |
| C23 | H37 | 1.091114 |
| C23 | C24 | 1.503158 |
| C23 | H36 | 1.088127 |
| C25 | H39 | 1.088153 |
| C25 | H40 | 1.089629 |
| C25 | H38 | 1.087310 |
Solvation input
| CPCM Dielectric | -0.03311009Eh |
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 | -2327.14128796 | Eh |
| Nuclear Repulsion | 2780.69318389 | Eh |
| Electronic Energy | -5107.83447185 | Eh |
| One Electron Energy | -8731.71443927 | Eh |
| Two Electron Energy | 3623.87996742 | Eh |
| Potential Energy | -4647.99115119 | Eh |
| Kinetic Energy | 2320.84986323 | Eh |
| Virial Ratio | 2.00271083 | |
| Dispersion correction | -0.022161799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.54650 | -32.12851 | 2.41799 |
| y | 7.45970 | -7.93237 | -0.47267 |
| z | 7.49434 | -6.22921 | 1.26513 |
| μ [Debye] | 7.03975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14128796 | Eh |
| Final Single Point Energy | -2327.16344975 | |
| CPCM Dielectric | -0.03311009 | Eh |
| Nuclear Repulsion | 2780.69318389 | Eh |
| Dispersion correction | -0.022161799 | Eh |
Report data
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