GENERAL INFO
| Title: | fluthiacet-methyl_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363606 |
| 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 | 1.724082 |
| S2 | C15 | 1.765451 |
| S2 | C16 | 1.783422 |
| S3 | C20 | 1.769976 |
| S3 | C23 | 1.822815 |
| F4 | C19 | 1.337104 |
| O5 | C16 | 1.206374 |
| O6 | C24 | 1.322749 |
| O6 | C25 | 1.429008 |
| O7 | C24 | 1.204533 |
| N8 | C15 | 1.362786 |
| N8 | C13 | 1.463991 |
| N8 | N9 | 1.392078 |
| N9 | C14 | 1.458094 |
| N9 | C16 | 1.344675 |
| N10 | C15 | 1.268240 |
| N10 | C17 | 1.384395 |
| C11 | H26 | 1.093103 |
| C11 | H27 | 1.090614 |
| C11 | C13 | 1.516526 |
| C11 | C12 | 1.520357 |
| C12 | H28 | 1.093038 |
| C12 | C14 | 1.516319 |
| C12 | H29 | 1.090415 |
| C13 | H30 | 1.086466 |
| C13 | H31 | 1.095090 |
| C14 | H32 | 1.087009 |
| C14 | H33 | 1.094040 |
| C17 | C18 | 1.390603 |
| C17 | C19 | 1.394969 |
| C18 | H34 | 1.082745 |
| C18 | C20 | 1.389874 |
| C19 | C21 | 1.376202 |
| C20 | C22 | 1.393661 |
| C21 | H35 | 1.082118 |
| C21 | C22 | 1.386587 |
| C23 | H37 | 1.088662 |
| C23 | C24 | 1.504945 |
| C23 | H36 | 1.090681 |
| C25 | H39 | 1.086419 |
| C25 | H40 | 1.089800 |
| C25 | H38 | 1.090349 |
Solvation input
| CPCM Dielectric | -0.03559288Eh |
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 | -2327.14141826 | Eh |
| Nuclear Repulsion | 2774.16914023 | Eh |
| Electronic Energy | -5101.31055849 | Eh |
| One Electron Energy | -8717.90045436 | Eh |
| Two Electron Energy | 3616.58989587 | Eh |
| Potential Energy | -4648.00597929 | Eh |
| Kinetic Energy | 2320.86456103 | Eh |
| Virial Ratio | 2.00270453 | |
| Dispersion correction | -0.022129476 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.44385 | -29.07052 | 3.37332 |
| y | 5.39472 | -6.14372 | -0.74900 |
| z | 13.44397 | -11.55326 | 1.89071 |
| μ [Debye] | 10.01193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14141826 | Eh |
| Final Single Point Energy | -2327.16354773 | |
| CPCM Dielectric | -0.03559288 | Eh |
| Nuclear Repulsion | 2774.16914023 | Eh |
| Dispersion correction | -0.022129476 | Eh |
Report data
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