GENERAL INFO
| Title: | fluthiacet-methyl_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363640 |
| 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 | 1.722704 |
| S2 | C16 | 1.782810 |
| S2 | C15 | 1.768728 |
| S3 | C20 | 1.768804 |
| S3 | C23 | 1.821099 |
| F4 | C19 | 1.334221 |
| O5 | C16 | 1.206853 |
| O6 | C25 | 1.427303 |
| O6 | C24 | 1.320652 |
| O7 | C24 | 1.204275 |
| N8 | N9 | 1.392374 |
| N8 | C15 | 1.363144 |
| N8 | C13 | 1.464748 |
| N9 | C16 | 1.344545 |
| N9 | C14 | 1.459099 |
| N10 | C17 | 1.381032 |
| N10 | C15 | 1.267885 |
| C11 | C12 | 1.520179 |
| C11 | H26 | 1.093212 |
| C11 | H27 | 1.090723 |
| C11 | C13 | 1.516411 |
| C12 | C14 | 1.516724 |
| C12 | H28 | 1.093230 |
| C12 | H29 | 1.090689 |
| C13 | H31 | 1.094885 |
| C13 | H30 | 1.086237 |
| C14 | H33 | 1.093950 |
| C14 | H32 | 1.087052 |
| C17 | C18 | 1.391430 |
| C17 | C19 | 1.396398 |
| C18 | C20 | 1.393623 |
| C18 | H34 | 1.083316 |
| C19 | C21 | 1.373900 |
| C20 | C22 | 1.391416 |
| C21 | H35 | 1.082135 |
| C21 | C22 | 1.389001 |
| C23 | H36 | 1.088423 |
| C23 | H37 | 1.091782 |
| C23 | C24 | 1.507651 |
| C25 | H40 | 1.091363 |
| C25 | H38 | 1.090562 |
| C25 | H39 | 1.087113 |
Solvation input
| CPCM Dielectric | -0.03556338Eh |
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 | -2327.14107979 | Eh |
| Nuclear Repulsion | 2799.40428453 | Eh |
| Electronic Energy | -5126.54536432 | Eh |
| One Electron Energy | -8768.41613479 | Eh |
| Two Electron Energy | 3641.87077047 | Eh |
| Potential Energy | -4648.00035388 | Eh |
| Kinetic Energy | 2320.85927408 | Eh |
| Virial Ratio | 2.00270667 | |
| Dispersion correction | -0.022936082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.22608 | -31.59453 | 3.63155 |
| y | 1.52997 | -2.75299 | -1.22303 |
| z | 1.34827 | -1.46960 | -0.12133 |
| μ [Debye] | 9.74496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14107979 | Eh |
| Final Single Point Energy | -2327.16401587 | |
| CPCM Dielectric | -0.03556338 | Eh |
| Nuclear Repulsion | 2799.40428453 | Eh |
| Dispersion correction | -0.022936082 | Eh |
Report data
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