GENERAL INFO
| Title: | fluthiacet-methyl_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363618 |
| 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 | 1.724172 |
| S2 | C16 | 1.781056 |
| S2 | C15 | 1.769129 |
| S3 | C20 | 1.767251 |
| S3 | C23 | 1.825866 |
| F4 | C19 | 1.334721 |
| O5 | C16 | 1.206692 |
| O6 | C25 | 1.427379 |
| O6 | C24 | 1.322177 |
| O7 | C24 | 1.205002 |
| N8 | N9 | 1.392338 |
| N8 | C15 | 1.359807 |
| N8 | C13 | 1.462346 |
| N9 | C14 | 1.459362 |
| N9 | C16 | 1.346094 |
| N10 | C15 | 1.268732 |
| N10 | C17 | 1.385492 |
| C11 | C12 | 1.520298 |
| C11 | H27 | 1.093253 |
| C11 | C13 | 1.516484 |
| C11 | H26 | 1.090555 |
| C12 | H28 | 1.090594 |
| C12 | C14 | 1.516176 |
| C12 | H29 | 1.093199 |
| C13 | H30 | 1.095034 |
| C13 | H31 | 1.086668 |
| C14 | H32 | 1.093995 |
| C14 | H33 | 1.087216 |
| C17 | C18 | 1.391745 |
| C17 | C19 | 1.393290 |
| C18 | H34 | 1.083076 |
| C18 | C20 | 1.390615 |
| C19 | C21 | 1.376701 |
| C20 | C22 | 1.392140 |
| C21 | H35 | 1.082117 |
| C21 | C22 | 1.387167 |
| C23 | H36 | 1.089512 |
| C23 | H37 | 1.089963 |
| C23 | C24 | 1.503839 |
| C25 | H38 | 1.086656 |
| C25 | H40 | 1.090442 |
| C25 | H39 | 1.089850 |
Solvation input
| CPCM Dielectric | -0.03542665Eh |
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 | -2327.14225848 | Eh |
| Nuclear Repulsion | 2782.14138973 | Eh |
| Electronic Energy | -5109.28364821 | Eh |
| One Electron Energy | -8733.69504037 | Eh |
| Two Electron Energy | 3624.41139217 | Eh |
| Potential Energy | -4648.01090516 | Eh |
| Kinetic Energy | 2320.86864668 | Eh |
| Virial Ratio | 2.00270313 | |
| Dispersion correction | -0.022761802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.16391 | -28.72686 | 3.43704 |
| y | 0.22627 | -1.98201 | -1.75574 |
| z | -1.73726 | 1.62589 | -0.11138 |
| μ [Debye] | 9.81421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14225848 | Eh |
| Final Single Point Energy | -2327.16502028 | |
| CPCM Dielectric | -0.03542665 | Eh |
| Nuclear Repulsion | 2782.14138973 | Eh |
| Dispersion correction | -0.022761802 | Eh |
Report data
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