GENERAL INFO
| Title: | fluthiacet-methyl_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363629 |
| 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 | 1.723771 |
| S2 | C16 | 1.781426 |
| S2 | C15 | 1.770594 |
| S3 | C20 | 1.767058 |
| S3 | C23 | 1.821891 |
| F4 | C19 | 1.334126 |
| O5 | C16 | 1.205888 |
| O6 | C25 | 1.427679 |
| O6 | C24 | 1.322308 |
| O7 | C24 | 1.205160 |
| N8 | N9 | 1.390188 |
| N8 | C15 | 1.359494 |
| N8 | C13 | 1.461019 |
| N9 | C16 | 1.346770 |
| N9 | C14 | 1.461440 |
| N10 | C17 | 1.377297 |
| N10 | C15 | 1.267872 |
| C11 | H27 | 1.093246 |
| C11 | H26 | 1.090571 |
| C11 | C13 | 1.515999 |
| C11 | C12 | 1.519334 |
| C12 | H29 | 1.093079 |
| C12 | H28 | 1.090578 |
| C12 | C14 | 1.515720 |
| C13 | H31 | 1.086442 |
| C13 | H30 | 1.094786 |
| C14 | H32 | 1.093970 |
| C14 | H33 | 1.087076 |
| C17 | C19 | 1.396783 |
| C17 | C18 | 1.395148 |
| C18 | C20 | 1.393258 |
| C18 | H34 | 1.082428 |
| C19 | C21 | 1.375271 |
| C20 | C22 | 1.392084 |
| C21 | C22 | 1.386542 |
| C21 | H35 | 1.082269 |
| C23 | H37 | 1.088393 |
| C23 | C24 | 1.502929 |
| C23 | H36 | 1.090465 |
| C25 | H40 | 1.090369 |
| C25 | H39 | 1.090927 |
| C25 | H38 | 1.087126 |
Solvation input
| CPCM Dielectric | -0.03382067Eh |
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 | -2327.14100714 | Eh |
| Nuclear Repulsion | 2763.62340661 | Eh |
| Electronic Energy | -5090.76441375 | Eh |
| One Electron Energy | -8696.97078897 | Eh |
| Two Electron Energy | 3606.20637521 | Eh |
| Potential Energy | -4647.99252598 | Eh |
| Kinetic Energy | 2320.85151885 | Eh |
| Virial Ratio | 2.00270999 | |
| Dispersion correction | -0.021877500 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.52028 | -29.66617 | 1.85412 |
| y | 1.06606 | -3.17419 | -2.10813 |
| z | 2.92989 | -2.17212 | 0.75777 |
| μ [Debye] | 7.39142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14100714 | Eh |
| Final Single Point Energy | -2327.16288464 | |
| CPCM Dielectric | -0.03382067 | Eh |
| Nuclear Repulsion | 2763.62340661 | Eh |
| Dispersion correction | -0.021877500 | Eh |
Report data
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