GENERAL INFO
| Title: | fluthiacet-methyl_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363631 |
| 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 | 1.723689 |
| S2 | C16 | 1.784482 |
| S2 | C15 | 1.769531 |
| S3 | C20 | 1.768506 |
| S3 | C23 | 1.826013 |
| F4 | C19 | 1.333602 |
| O5 | C16 | 1.206185 |
| O6 | C25 | 1.427844 |
| O6 | C24 | 1.322940 |
| O7 | C24 | 1.204849 |
| N8 | C15 | 1.364034 |
| N8 | N9 | 1.391326 |
| N8 | C13 | 1.465316 |
| N9 | C16 | 1.344000 |
| N9 | C14 | 1.458443 |
| N10 | C17 | 1.380309 |
| N10 | C15 | 1.267906 |
| C11 | H26 | 1.093219 |
| C11 | H27 | 1.090710 |
| C11 | C13 | 1.516226 |
| C11 | C12 | 1.520757 |
| C12 | H28 | 1.093271 |
| C12 | H29 | 1.090575 |
| C12 | C14 | 1.516675 |
| C13 | H30 | 1.086188 |
| C13 | H31 | 1.095203 |
| C14 | H32 | 1.087075 |
| C14 | H33 | 1.094021 |
| C17 | C18 | 1.392460 |
| C17 | C19 | 1.396112 |
| C18 | C20 | 1.392339 |
| C18 | H34 | 1.083090 |
| C19 | C21 | 1.374752 |
| C20 | C22 | 1.391196 |
| C21 | H35 | 1.082268 |
| C21 | C22 | 1.388020 |
| C23 | H36 | 1.089470 |
| C23 | H37 | 1.089851 |
| C23 | C24 | 1.503226 |
| C25 | H38 | 1.086631 |
| C25 | H40 | 1.090506 |
| C25 | H39 | 1.089835 |
Solvation input
| CPCM Dielectric | -0.03470035Eh |
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 | -2327.14213303 | Eh |
| Nuclear Repulsion | 2764.07164534 | Eh |
| Electronic Energy | -5091.21377837 | Eh |
| One Electron Energy | -8697.55401244 | Eh |
| Two Electron Energy | 3606.34023407 | Eh |
| Potential Energy | -4648.00076307 | Eh |
| Kinetic Energy | 2320.85863004 | Eh |
| Virial Ratio | 2.00270740 | |
| Dispersion correction | -0.022264667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.38352 | -28.06541 | 3.31811 |
| y | -1.11566 | -0.84021 | -1.95587 |
| z | 3.29578 | -2.87816 | 0.41762 |
| μ [Debye] | 9.84752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14213303 | Eh |
| Final Single Point Energy | -2327.1643977 | |
| CPCM Dielectric | -0.03470035 | Eh |
| Nuclear Repulsion | 2764.07164534 | Eh |
| Dispersion correction | -0.022264667 | Eh |
Report data
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