GENERAL INFO
| Title: | fluthiacet-methyl_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363612 |
| 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 | 1.723149 |
| S2 | C16 | 1.782640 |
| S2 | C15 | 1.764573 |
| S3 | C20 | 1.767681 |
| S3 | C23 | 1.828367 |
| F4 | C19 | 1.336517 |
| O5 | C16 | 1.206169 |
| O6 | C25 | 1.427971 |
| O6 | C24 | 1.322045 |
| O7 | C24 | 1.204830 |
| N8 | C15 | 1.360460 |
| N8 | N9 | 1.391561 |
| N8 | C13 | 1.462447 |
| N9 | C16 | 1.346546 |
| N9 | C14 | 1.459585 |
| N10 | C15 | 1.268049 |
| N10 | C17 | 1.383475 |
| C11 | H27 | 1.093201 |
| C11 | H26 | 1.090577 |
| C11 | C13 | 1.515828 |
| C11 | C12 | 1.520019 |
| C12 | H29 | 1.093118 |
| C12 | H28 | 1.090543 |
| C12 | C14 | 1.516684 |
| C13 | H31 | 1.086598 |
| C13 | H30 | 1.094848 |
| C14 | H32 | 1.093902 |
| C14 | H33 | 1.087089 |
| C17 | C18 | 1.392537 |
| C17 | C19 | 1.393484 |
| C18 | H34 | 1.082205 |
| C18 | C20 | 1.389220 |
| C19 | C21 | 1.378428 |
| C20 | C22 | 1.394304 |
| C21 | C22 | 1.384091 |
| C21 | H35 | 1.082280 |
| C23 | H37 | 1.088524 |
| C23 | C24 | 1.504797 |
| C23 | H36 | 1.090490 |
| C25 | H38 | 1.090443 |
| C25 | H40 | 1.090310 |
| C25 | H39 | 1.086606 |
Solvation input
| CPCM Dielectric | -0.03284786Eh |
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 | -2327.14100566 | Eh |
| Nuclear Repulsion | 2759.51867863 | Eh |
| Electronic Energy | -5086.65968429 | Eh |
| One Electron Energy | -8688.69238306 | Eh |
| Two Electron Energy | 3602.03269876 | Eh |
| Potential Energy | -4648.01614550 | Eh |
| Kinetic Energy | 2320.87513984 | Eh |
| Virial Ratio | 2.00269979 | |
| Dispersion correction | -0.022559153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.44603 | -27.62075 | 1.82528 |
| y | 20.25751 | -18.49614 | 1.76137 |
| z | 0.53988 | 0.68677 | 1.22664 |
| μ [Debye] | 7.16170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14100566 | Eh |
| Final Single Point Energy | -2327.16356482 | |
| CPCM Dielectric | -0.03284786 | Eh |
| Nuclear Repulsion | 2759.51867863 | Eh |
| Dispersion correction | -0.022559153 | Eh |
Report data
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