GENERAL INFO
| Title: | fluthiacet-methyl_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363648 |
| 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 | 1.725016 |
| S2 | C16 | 1.782705 |
| S2 | C15 | 1.767258 |
| S3 | C20 | 1.767875 |
| S3 | C23 | 1.809085 |
| F4 | C19 | 1.336610 |
| O5 | C16 | 1.205899 |
| O6 | C25 | 1.429534 |
| O6 | C24 | 1.322911 |
| O7 | C24 | 1.202856 |
| N8 | N9 | 1.392156 |
| N8 | C15 | 1.359128 |
| N8 | C13 | 1.461389 |
| N9 | C16 | 1.347344 |
| N9 | C14 | 1.459872 |
| N10 | C15 | 1.268390 |
| N10 | C17 | 1.387523 |
| C11 | C12 | 1.520701 |
| C11 | H27 | 1.093218 |
| C11 | H26 | 1.090463 |
| C11 | C13 | 1.516549 |
| C12 | H29 | 1.093051 |
| C12 | H28 | 1.090507 |
| C12 | C14 | 1.516742 |
| C13 | H31 | 1.086683 |
| C13 | H30 | 1.094687 |
| C14 | H33 | 1.087136 |
| C14 | H32 | 1.094052 |
| C17 | C18 | 1.391726 |
| C17 | C19 | 1.393351 |
| C18 | H34 | 1.081927 |
| C18 | C20 | 1.390439 |
| C19 | C21 | 1.377897 |
| C20 | C22 | 1.393934 |
| C21 | C22 | 1.384950 |
| C21 | H35 | 1.082047 |
| C23 | H37 | 1.088278 |
| C23 | C24 | 1.509213 |
| C23 | H36 | 1.094355 |
| C25 | H40 | 1.089959 |
| C25 | H38 | 1.089850 |
| C25 | H39 | 1.086347 |
Solvation input
| CPCM Dielectric | -0.03380652Eh |
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 | -2327.14210898 | Eh |
| Nuclear Repulsion | 2708.23074018 | Eh |
| Electronic Energy | -5035.37284916 | Eh |
| One Electron Energy | -8586.92417486 | Eh |
| Two Electron Energy | 3551.55132570 | Eh |
| Potential Energy | -4648.00092591 | Eh |
| Kinetic Energy | 2320.85881693 | Eh |
| Virial Ratio | 2.00270731 | |
| Dispersion correction | -0.020447452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.60250 | -24.36549 | 1.23700 |
| y | 20.68918 | -18.43320 | 2.25598 |
| z | -3.36621 | 3.99399 | 0.62778 |
| μ [Debye] | 6.73156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14210898 | Eh |
| Final Single Point Energy | -2327.16255643 | |
| CPCM Dielectric | -0.03380652 | Eh |
| Nuclear Repulsion | 2708.23074018 | Eh |
| Dispersion correction | -0.020447452 | Eh |
Report data
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