GENERAL INFO
| Title: | fluthiacet-methyl_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363605 |
| 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 | 1.724174 |
| S2 | C15 | 1.764739 |
| S2 | C16 | 1.782275 |
| S3 | C23 | 1.815590 |
| S3 | C20 | 1.768805 |
| F4 | C19 | 1.337945 |
| O5 | C16 | 1.206244 |
| O6 | C25 | 1.429081 |
| O6 | C24 | 1.321813 |
| O7 | C24 | 1.203806 |
| N8 | C15 | 1.362122 |
| N8 | C13 | 1.463225 |
| N8 | N9 | 1.392407 |
| N9 | C16 | 1.345974 |
| N9 | C14 | 1.459079 |
| N10 | C15 | 1.268550 |
| N10 | C17 | 1.384696 |
| C11 | H27 | 1.093133 |
| C11 | H26 | 1.090638 |
| C11 | C13 | 1.516506 |
| C11 | C12 | 1.520444 |
| C12 | H29 | 1.093099 |
| C12 | C14 | 1.516277 |
| C12 | H28 | 1.090605 |
| C13 | H31 | 1.086369 |
| C13 | H30 | 1.094996 |
| C14 | H33 | 1.087021 |
| C14 | H32 | 1.094023 |
| C17 | C18 | 1.390941 |
| C17 | C19 | 1.394916 |
| C18 | H34 | 1.082559 |
| C18 | C20 | 1.390714 |
| C19 | C21 | 1.376103 |
| C20 | C22 | 1.393700 |
| C21 | H35 | 1.082132 |
| C21 | C22 | 1.386080 |
| C23 | C24 | 1.508586 |
| C23 | H37 | 1.092846 |
| C23 | H36 | 1.088227 |
| C25 | H39 | 1.086492 |
| C25 | H40 | 1.090261 |
| C25 | H38 | 1.090244 |
Solvation input
| CPCM Dielectric | -0.03626579Eh |
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 | -2327.14133406 | Eh |
| Nuclear Repulsion | 2782.09035317 | Eh |
| Electronic Energy | -5109.23168723 | Eh |
| One Electron Energy | -8733.93877925 | Eh |
| Two Electron Energy | 3624.70709202 | Eh |
| Potential Energy | -4648.00468683 | Eh |
| Kinetic Energy | 2320.86335277 | Eh |
| Virial Ratio | 2.00270502 | |
| Dispersion correction | -0.021971294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.89691 | -31.42674 | 3.47018 |
| y | 8.43719 | -8.59673 | -0.15954 |
| z | -13.05439 | 10.87598 | -2.17841 |
| μ [Debye] | 10.42232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14133406 | Eh |
| Final Single Point Energy | -2327.16330535 | |
| CPCM Dielectric | -0.03626579 | Eh |
| Nuclear Repulsion | 2782.09035317 | Eh |
| Dispersion correction | -0.021971294 | Eh |
Report data
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