GENERAL INFO
| Title: | fluthiacet-methyl_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363616 |
| 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 | 1.728778 |
| S2 | C16 | 1.782906 |
| S2 | C15 | 1.764934 |
| S3 | C20 | 1.762483 |
| S3 | C23 | 1.805219 |
| F4 | C19 | 1.338878 |
| O5 | C16 | 1.206422 |
| O6 | C25 | 1.428933 |
| O6 | C24 | 1.318850 |
| O7 | C24 | 1.205823 |
| N8 | C13 | 1.463256 |
| N8 | N9 | 1.392672 |
| N8 | C15 | 1.361424 |
| N9 | C14 | 1.459053 |
| N9 | C16 | 1.345812 |
| N10 | C15 | 1.267421 |
| N10 | C17 | 1.389259 |
| C11 | C12 | 1.520422 |
| C11 | H27 | 1.093251 |
| C11 | H26 | 1.090706 |
| C11 | C13 | 1.516882 |
| C12 | H28 | 1.090681 |
| C12 | C14 | 1.516549 |
| C12 | H29 | 1.093109 |
| C13 | H31 | 1.086675 |
| C13 | H30 | 1.094988 |
| C14 | H33 | 1.087158 |
| C14 | H32 | 1.094030 |
| C17 | C18 | 1.392745 |
| C17 | C19 | 1.391465 |
| C18 | H34 | 1.080888 |
| C18 | C20 | 1.390769 |
| C19 | C21 | 1.377049 |
| C20 | C22 | 1.396079 |
| C21 | H35 | 1.082543 |
| C21 | C22 | 1.383856 |
| C23 | H36 | 1.089384 |
| C23 | C24 | 1.508897 |
| C23 | H37 | 1.093943 |
| C25 | H39 | 1.090222 |
| C25 | H38 | 1.086501 |
| C25 | H40 | 1.090173 |
Solvation input
| CPCM Dielectric | -0.03392349Eh |
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 | -2327.14344576 | Eh |
| Nuclear Repulsion | 2697.55593594 | Eh |
| Electronic Energy | -5024.69938170 | Eh |
| One Electron Energy | -8565.18511319 | Eh |
| Two Electron Energy | 3540.48573149 | Eh |
| Potential Energy | -4647.98380187 | Eh |
| Kinetic Energy | 2320.84035611 | Eh |
| Virial Ratio | 2.00271587 | |
| Dispersion correction | -0.019725113 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.18513 | -26.83256 | 1.35257 |
| y | 21.21046 | -19.53819 | 1.67226 |
| z | 11.02302 | -9.57673 | 1.44628 |
| μ [Debye] | 6.58794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14344576 | Eh |
| Final Single Point Energy | -2327.16317088 | |
| CPCM Dielectric | -0.03392349 | Eh |
| Nuclear Repulsion | 2697.55593594 | Eh |
| Dispersion correction | -0.019725113 | Eh |
Report data
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