GENERAL INFO
| Title: | fluthiacet-methyl_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363625 |
| 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 | 1.723148 |
| S2 | C16 | 1.782716 |
| S2 | C15 | 1.769853 |
| S3 | C20 | 1.767673 |
| S3 | C23 | 1.822293 |
| F4 | C19 | 1.333632 |
| O5 | C16 | 1.205714 |
| O6 | C25 | 1.427541 |
| O6 | C24 | 1.322312 |
| O7 | C24 | 1.205139 |
| N8 | N9 | 1.390088 |
| N8 | C15 | 1.360099 |
| N8 | C13 | 1.461086 |
| N9 | C16 | 1.345911 |
| N9 | C14 | 1.461488 |
| N10 | C17 | 1.378512 |
| N10 | C15 | 1.267968 |
| C11 | C12 | 1.519469 |
| C11 | H27 | 1.093215 |
| C11 | C13 | 1.516655 |
| C11 | H26 | 1.090628 |
| C12 | H29 | 1.093014 |
| C12 | H28 | 1.090678 |
| C12 | C14 | 1.515686 |
| C13 | H30 | 1.094645 |
| C13 | H31 | 1.086479 |
| C14 | H32 | 1.093901 |
| C14 | H33 | 1.087054 |
| C17 | C19 | 1.396704 |
| C17 | C18 | 1.395053 |
| C18 | C20 | 1.393869 |
| C18 | H34 | 1.082542 |
| C19 | C21 | 1.375301 |
| C20 | C22 | 1.392331 |
| C21 | H35 | 1.082276 |
| C21 | C22 | 1.386476 |
| C23 | H37 | 1.088191 |
| C23 | C24 | 1.503271 |
| C23 | H36 | 1.090911 |
| C25 | H39 | 1.090194 |
| C25 | H38 | 1.090721 |
| C25 | H40 | 1.086579 |
Solvation input
| CPCM Dielectric | -0.03398464Eh |
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 | -2327.14124882 | Eh |
| Nuclear Repulsion | 2768.85685615 | Eh |
| Electronic Energy | -5095.99810498 | Eh |
| One Electron Energy | -8707.55059503 | Eh |
| Two Electron Energy | 3611.55249006 | Eh |
| Potential Energy | -4647.99060897 | Eh |
| Kinetic Energy | 2320.84936015 | Eh |
| Virial Ratio | 2.00271103 | |
| Dispersion correction | -0.022013355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.69585 | -29.89545 | 1.80039 |
| y | 1.42397 | -3.38461 | -1.96064 |
| z | 2.54758 | -1.80251 | 0.74507 |
| μ [Debye] | 7.02596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14124882 | Eh |
| Final Single Point Energy | -2327.16326218 | |
| CPCM Dielectric | -0.03398464 | Eh |
| Nuclear Repulsion | 2768.85685615 | Eh |
| Dispersion correction | -0.022013355 | Eh |
Report data
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