GENERAL INFO
| Title: | fluthiacet-methyl_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363630 |
| 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 | 1.728521 |
| S2 | C16 | 1.779905 |
| S2 | C15 | 1.770508 |
| S3 | C23 | 1.802834 |
| S3 | C20 | 1.762259 |
| F4 | C19 | 1.337417 |
| O5 | C16 | 1.206433 |
| O6 | C24 | 1.316607 |
| O6 | C25 | 1.429412 |
| O7 | C24 | 1.205633 |
| N8 | C15 | 1.360613 |
| N8 | C13 | 1.461698 |
| N8 | N9 | 1.393738 |
| N9 | C14 | 1.459124 |
| N9 | C16 | 1.347335 |
| N10 | C15 | 1.268166 |
| N10 | C17 | 1.384990 |
| C11 | C13 | 1.516517 |
| C11 | H27 | 1.090469 |
| C11 | H26 | 1.093087 |
| C11 | C12 | 1.520334 |
| C12 | H29 | 1.090515 |
| C12 | H28 | 1.093120 |
| C12 | C14 | 1.516640 |
| C13 | H31 | 1.094836 |
| C13 | H30 | 1.086719 |
| C14 | H32 | 1.087196 |
| C14 | H33 | 1.093867 |
| C17 | C18 | 1.395029 |
| C17 | C19 | 1.390279 |
| C18 | H34 | 1.080518 |
| C18 | C20 | 1.390077 |
| C19 | C21 | 1.376702 |
| C20 | C22 | 1.394765 |
| C21 | C22 | 1.384404 |
| C21 | H35 | 1.082247 |
| C23 | C24 | 1.511457 |
| C23 | H37 | 1.089905 |
| C23 | H36 | 1.095062 |
| C25 | H38 | 1.090291 |
| C25 | H39 | 1.090104 |
| C25 | H40 | 1.086442 |
Solvation input
| CPCM Dielectric | -0.03420439Eh |
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 | -2327.14328726 | Eh |
| Nuclear Repulsion | 2777.15718233 | Eh |
| Electronic Energy | -5104.30046959 | Eh |
| One Electron Energy | -8724.30467567 | Eh |
| Two Electron Energy | 3620.00420609 | Eh |
| Potential Energy | -4647.98205360 | Eh |
| Kinetic Energy | 2320.83876635 | Eh |
| Virial Ratio | 2.00271648 | |
| Dispersion correction | -0.021399560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.87917 | -32.95748 | 1.92169 |
| y | 11.22640 | -11.40794 | -0.18154 |
| z | 9.25294 | -8.17682 | 1.07612 |
| μ [Debye] | 5.61725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14328726 | Eh |
| Final Single Point Energy | -2327.16468682 | |
| CPCM Dielectric | -0.03420439 | Eh |
| Nuclear Repulsion | 2777.15718233 | Eh |
| Dispersion correction | -0.021399560 | Eh |
Report data
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