GENERAL INFO
| Title: | fluthiacet-methyl_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363636 |
| 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 | 1.724460 |
| S2 | C16 | 1.781480 |
| S2 | C15 | 1.770084 |
| S3 | C20 | 1.767419 |
| S3 | C23 | 1.824857 |
| F4 | C19 | 1.334383 |
| O5 | C16 | 1.206148 |
| O6 | C24 | 1.320965 |
| O6 | C25 | 1.427792 |
| O7 | C24 | 1.205786 |
| N8 | N9 | 1.391450 |
| N8 | C15 | 1.358986 |
| N8 | C13 | 1.461138 |
| N9 | C16 | 1.346923 |
| N9 | C14 | 1.460256 |
| N10 | C15 | 1.268356 |
| N10 | C17 | 1.382644 |
| C11 | H26 | 1.093118 |
| C11 | H27 | 1.090607 |
| C11 | C13 | 1.516290 |
| C11 | C12 | 1.520186 |
| C12 | H28 | 1.093135 |
| C12 | H29 | 1.090560 |
| C12 | C14 | 1.516190 |
| C13 | H30 | 1.086571 |
| C13 | H31 | 1.095025 |
| C14 | H33 | 1.093978 |
| C14 | H32 | 1.087060 |
| C17 | C18 | 1.391489 |
| C17 | C19 | 1.394976 |
| C18 | H34 | 1.082960 |
| C18 | C20 | 1.391952 |
| C19 | C21 | 1.375332 |
| C20 | C22 | 1.391757 |
| C21 | C22 | 1.387915 |
| C21 | H35 | 1.082095 |
| C23 | H37 | 1.088462 |
| C23 | H36 | 1.091157 |
| C23 | C24 | 1.502838 |
| C25 | H40 | 1.090058 |
| C25 | H38 | 1.090263 |
| C25 | H39 | 1.086520 |
Solvation input
| CPCM Dielectric | -0.03479255Eh |
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 | -2327.14249646 | Eh |
| Nuclear Repulsion | 2758.28856184 | Eh |
| Electronic Energy | -5085.43105831 | Eh |
| One Electron Energy | -8687.19442773 | Eh |
| Two Electron Energy | 3601.76336942 | Eh |
| Potential Energy | -4648.01119929 | Eh |
| Kinetic Energy | 2320.86870283 | Eh |
| Virial Ratio | 2.00270321 | |
| Dispersion correction | -0.021964824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.44904 | -25.71172 | 1.73731 |
| y | 1.58231 | -2.54982 | -0.96751 |
| z | 3.06557 | -2.32699 | 0.73858 |
| μ [Debye] | 5.39187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14249646 | Eh |
| Final Single Point Energy | -2327.16446129 | |
| CPCM Dielectric | -0.03479255 | Eh |
| Nuclear Repulsion | 2758.28856184 | Eh |
| Dispersion correction | -0.021964824 | Eh |
Report data
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