GENERAL INFO
| Title: | fluthiacet-methyl_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363617 |
| 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 | 1.724229 |
| S2 | C16 | 1.783193 |
| S2 | C15 | 1.769289 |
| S3 | C23 | 1.823201 |
| S3 | C20 | 1.769146 |
| F4 | C19 | 1.333765 |
| O5 | C16 | 1.205873 |
| O6 | C24 | 1.322019 |
| O6 | C25 | 1.428007 |
| O7 | C24 | 1.205768 |
| N8 | N9 | 1.392105 |
| N8 | C15 | 1.361241 |
| N8 | C13 | 1.462905 |
| N9 | C16 | 1.347161 |
| N9 | C14 | 1.459920 |
| N10 | C15 | 1.267617 |
| N10 | C17 | 1.380935 |
| C11 | H27 | 1.090697 |
| C11 | C13 | 1.516321 |
| C11 | C12 | 1.520706 |
| C11 | H26 | 1.093104 |
| C12 | H29 | 1.090553 |
| C12 | H28 | 1.093035 |
| C12 | C14 | 1.516512 |
| C13 | H30 | 1.086318 |
| C13 | H31 | 1.094923 |
| C14 | H33 | 1.094023 |
| C14 | H32 | 1.086996 |
| C17 | C19 | 1.395358 |
| C17 | C18 | 1.391642 |
| C18 | H34 | 1.083253 |
| C18 | C20 | 1.392958 |
| C19 | C21 | 1.374639 |
| C20 | C22 | 1.391580 |
| C21 | C22 | 1.388367 |
| C21 | H35 | 1.082049 |
| C23 | H37 | 1.088387 |
| C23 | H36 | 1.091150 |
| C23 | C24 | 1.502501 |
| C25 | H40 | 1.090215 |
| C25 | H38 | 1.086435 |
| C25 | H39 | 1.090159 |
Solvation input
| CPCM Dielectric | -0.03455096Eh |
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 | -2327.14323657 | Eh |
| Nuclear Repulsion | 2707.09339233 | Eh |
| Electronic Energy | -5034.23662890 | Eh |
| One Electron Energy | -8584.57137293 | Eh |
| Two Electron Energy | 3550.33474403 | Eh |
| Potential Energy | -4648.00328051 | Eh |
| Kinetic Energy | 2320.86004395 | Eh |
| Virial Ratio | 2.00270727 | |
| Dispersion correction | -0.020977745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.96629 | -21.41647 | 1.54982 |
| y | 2.56041 | -2.57542 | -0.01501 |
| z | -15.73536 | 14.00915 | -1.72621 |
| μ [Debye] | 5.89674 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14323657 | Eh |
| Final Single Point Energy | -2327.16421431 | |
| CPCM Dielectric | -0.03455096 | Eh |
| Nuclear Repulsion | 2707.09339233 | Eh |
| Dispersion correction | -0.020977745 | Eh |
Report data
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