GENERAL INFO
| Title: | fluthiacet-methyl_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363665 |
| 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 | 1.723629 |
| S2 | C16 | 1.783363 |
| S2 | C15 | 1.765877 |
| S3 | C20 | 1.768033 |
| S3 | C23 | 1.825425 |
| F4 | C19 | 1.336305 |
| O5 | C16 | 1.206186 |
| O6 | C24 | 1.322125 |
| O6 | C25 | 1.427918 |
| O7 | C24 | 1.205084 |
| N8 | C13 | 1.462274 |
| N8 | C15 | 1.360416 |
| N8 | N9 | 1.391665 |
| N9 | C14 | 1.459421 |
| N9 | C16 | 1.346093 |
| N10 | C15 | 1.268554 |
| N10 | C17 | 1.385930 |
| C11 | C13 | 1.516180 |
| C11 | H26 | 1.090570 |
| C11 | C12 | 1.520074 |
| C11 | H27 | 1.093122 |
| C12 | H28 | 1.090529 |
| C12 | C14 | 1.516630 |
| C12 | H29 | 1.093125 |
| C13 | H31 | 1.086567 |
| C13 | H30 | 1.094962 |
| C14 | H33 | 1.086995 |
| C14 | H32 | 1.093928 |
| C17 | C19 | 1.393834 |
| C17 | C18 | 1.391949 |
| C18 | C20 | 1.390190 |
| C18 | H34 | 1.082271 |
| C19 | C21 | 1.377931 |
| C20 | C22 | 1.394436 |
| C21 | C22 | 1.384828 |
| C21 | H35 | 1.082177 |
| C23 | H37 | 1.087882 |
| C23 | C24 | 1.503023 |
| C23 | H36 | 1.091326 |
| C25 | H38 | 1.090318 |
| C25 | H39 | 1.090250 |
| C25 | H40 | 1.086428 |
Solvation input
| CPCM Dielectric | -0.03368402Eh |
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 | -2327.14251554 | Eh |
| Nuclear Repulsion | 2732.92105684 | Eh |
| Electronic Energy | -5060.06357238 | Eh |
| One Electron Energy | -8636.09535499 | Eh |
| Two Electron Energy | 3576.03178260 | Eh |
| Potential Energy | -4648.00405723 | Eh |
| Kinetic Energy | 2320.86154169 | Eh |
| Virial Ratio | 2.00270631 | |
| Dispersion correction | -0.021370834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.39351 | -27.20437 | 2.18914 |
| y | 22.91335 | -20.38214 | 2.53121 |
| z | 3.64119 | -3.29650 | 0.34469 |
| μ [Debye] | 8.55123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14251554 | Eh |
| Final Single Point Energy | -2327.16388637 | |
| CPCM Dielectric | -0.03368402 | Eh |
| Nuclear Repulsion | 2732.92105684 | Eh |
| Dispersion correction | -0.021370834 | Eh |
Report data
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