GENERAL INFO
| Title: | fluthiacet-methyl_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363558 |
| 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 | 1.723324 |
| S2 | C16 | 1.777395 |
| S2 | C15 | 1.768315 |
| S3 | C20 | 1.767143 |
| S3 | C23 | 1.825529 |
| F4 | C19 | 1.333310 |
| O5 | C16 | 1.210215 |
| O6 | C25 | 1.429632 |
| O6 | C24 | 1.321721 |
| O7 | C24 | 1.207694 |
| N8 | C15 | 1.365511 |
| N8 | N9 | 1.393678 |
| N8 | C13 | 1.469106 |
| N9 | C16 | 1.341815 |
| N9 | C14 | 1.459033 |
| N10 | C17 | 1.382991 |
| N10 | C15 | 1.271617 |
| C11 | H26 | 1.092523 |
| C11 | H27 | 1.090512 |
| C11 | C13 | 1.515843 |
| C11 | C12 | 1.520418 |
| C12 | H28 | 1.092534 |
| C12 | H29 | 1.090158 |
| C12 | C14 | 1.515709 |
| C13 | H31 | 1.094141 |
| C13 | H30 | 1.085325 |
| C14 | H33 | 1.092901 |
| C14 | H32 | 1.086531 |
| C17 | C18 | 1.392195 |
| C17 | C19 | 1.395461 |
| C18 | C20 | 1.392279 |
| C18 | H34 | 1.083141 |
| C19 | C21 | 1.374949 |
| C20 | C22 | 1.391087 |
| C21 | H35 | 1.082005 |
| C21 | C22 | 1.387342 |
| C23 | H36 | 1.089322 |
| C23 | H37 | 1.089525 |
| C23 | C24 | 1.502823 |
| C25 | H40 | 1.085937 |
| C25 | H39 | 1.089761 |
| C25 | H38 | 1.089581 |
Solvation input
| CPCM Dielectric | -0.04235536Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13519324 | Eh |
| Nuclear Repulsion | 2774.25833125 | Eh |
| Electronic Energy | -5101.39352448 | Eh |
| One Electron Energy | -8717.90049233 | Eh |
| Two Electron Energy | 3616.50696785 | Eh |
| Potential Energy | -4647.98857202 | Eh |
| Kinetic Energy | 2320.85337878 | Eh |
| Virial Ratio | 2.00270668 | |
| Dispersion correction | -0.022484914 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.80556 | -28.34841 | 3.45715 |
| y | -0.86645 | -1.21265 | -2.07910 |
| z | 3.78051 | -3.27958 | 0.50093 |
| μ [Debye] | 10.33279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13519324 | Eh |
| Final Single Point Energy | -2327.15767815 | |
| CPCM Dielectric | -0.04235536 | Eh |
| Nuclear Repulsion | 2774.25833125 | Eh |
| Dispersion correction | -0.022484914 | Eh |
Report data
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