GENERAL INFO
| Title: | fluthiacet-methyl_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363644 |
| 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 | 1.722924 |
| S2 | C16 | 1.781948 |
| S2 | C15 | 1.765535 |
| S3 | C20 | 1.768143 |
| S3 | C23 | 1.828256 |
| F4 | C19 | 1.337830 |
| O5 | C16 | 1.205807 |
| O6 | C24 | 1.321883 |
| O6 | C25 | 1.426848 |
| O7 | C24 | 1.204798 |
| N8 | C13 | 1.462136 |
| N8 | N9 | 1.391834 |
| N8 | C15 | 1.360282 |
| N9 | C14 | 1.460485 |
| N9 | C16 | 1.347490 |
| N10 | C15 | 1.268541 |
| N10 | C17 | 1.381924 |
| C11 | C12 | 1.520362 |
| C11 | H26 | 1.093084 |
| C11 | H27 | 1.090600 |
| C11 | C13 | 1.516582 |
| C12 | C14 | 1.516221 |
| C12 | H28 | 1.093030 |
| C12 | H29 | 1.090598 |
| C13 | H30 | 1.086357 |
| C13 | H31 | 1.094882 |
| C14 | H32 | 1.087040 |
| C14 | H33 | 1.093998 |
| C17 | C18 | 1.394399 |
| C17 | C19 | 1.393254 |
| C18 | H34 | 1.082106 |
| C18 | C20 | 1.389154 |
| C19 | C21 | 1.378851 |
| C20 | C22 | 1.395168 |
| C21 | H35 | 1.082187 |
| C21 | C22 | 1.383740 |
| C23 | H36 | 1.087982 |
| C23 | C24 | 1.503792 |
| C23 | H37 | 1.090472 |
| C25 | H38 | 1.090189 |
| C25 | H39 | 1.086534 |
| C25 | H40 | 1.090185 |
Solvation input
| CPCM Dielectric | -0.03225106Eh |
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 | -2327.14085674 | Eh |
| Nuclear Repulsion | 2788.44141842 | Eh |
| Electronic Energy | -5115.58227517 | Eh |
| One Electron Energy | -8746.52723890 | Eh |
| Two Electron Energy | 3630.94496373 | Eh |
| Potential Energy | -4648.00881155 | Eh |
| Kinetic Energy | 2320.86795481 | Eh |
| Virial Ratio | 2.00270283 | |
| Dispersion correction | -0.023071619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.16296 | -28.45553 | 1.70743 |
| y | 4.03816 | -5.02114 | -0.98298 |
| z | 11.04953 | -10.59283 | 0.45670 |
| μ [Debye] | 5.14056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14085674 | Eh |
| Final Single Point Energy | -2327.16392836 | |
| CPCM Dielectric | -0.03225106 | Eh |
| Nuclear Repulsion | 2788.44141842 | Eh |
| Dispersion correction | -0.023071619 | Eh |
Report data
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