GENERAL INFO
| Title: | fluthiacet-methyl_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363646 |
| 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 | 1.723562 |
| S2 | C16 | 1.784879 |
| S2 | C15 | 1.770050 |
| S3 | C20 | 1.769245 |
| S3 | C23 | 1.825434 |
| F4 | C19 | 1.333688 |
| O5 | C16 | 1.206333 |
| O6 | C25 | 1.427806 |
| O6 | C24 | 1.322415 |
| O7 | C24 | 1.205675 |
| N8 | C15 | 1.364599 |
| N8 | N9 | 1.391409 |
| N8 | C13 | 1.465457 |
| N9 | C16 | 1.343067 |
| N9 | C14 | 1.457343 |
| N10 | C17 | 1.379875 |
| N10 | C15 | 1.267256 |
| C11 | H26 | 1.093079 |
| C11 | H27 | 1.090603 |
| C11 | C13 | 1.516199 |
| C11 | C12 | 1.520095 |
| C12 | H28 | 1.093182 |
| C12 | H29 | 1.090477 |
| C12 | C14 | 1.516785 |
| C13 | H31 | 1.095130 |
| C13 | H30 | 1.086108 |
| C14 | H32 | 1.087008 |
| C14 | H33 | 1.094047 |
| C17 | C18 | 1.391925 |
| C17 | C19 | 1.396438 |
| C18 | C20 | 1.392497 |
| C18 | H34 | 1.083167 |
| C19 | C21 | 1.374505 |
| C20 | C22 | 1.391139 |
| C21 | H35 | 1.082200 |
| C21 | C22 | 1.388535 |
| C23 | H36 | 1.088565 |
| C23 | H37 | 1.090695 |
| C23 | C24 | 1.501939 |
| C25 | H39 | 1.090158 |
| C25 | H38 | 1.090344 |
| C25 | H40 | 1.086468 |
Solvation input
| CPCM Dielectric | -0.03429297Eh |
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 | -2327.14265390 | Eh |
| Nuclear Repulsion | 2746.52924802 | Eh |
| Electronic Energy | -5073.67190192 | Eh |
| One Electron Energy | -8663.62725208 | Eh |
| Two Electron Energy | 3589.95535016 | Eh |
| Potential Energy | -4648.00335782 | Eh |
| Kinetic Energy | 2320.86070393 | Eh |
| Virial Ratio | 2.00270673 | |
| Dispersion correction | -0.021631644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.96646 | -25.28090 | 1.68556 |
| y | 1.49603 | -2.39572 | -0.89968 |
| z | 0.67175 | -1.10290 | -0.43115 |
| μ [Debye] | 4.97856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.1426539 | Eh |
| Final Single Point Energy | -2327.16428554 | |
| CPCM Dielectric | -0.03429297 | Eh |
| Nuclear Repulsion | 2746.52924802 | Eh |
| Dispersion correction | -0.021631644 | Eh |
Report data
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