GENERAL INFO
| Title: | fluthiacet-methyl_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363651 |
| 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 | 1.728172 |
| S2 | C16 | 1.783477 |
| S2 | C15 | 1.765596 |
| S3 | C20 | 1.762004 |
| S3 | C23 | 1.801956 |
| F4 | C19 | 1.339342 |
| O5 | C16 | 1.205883 |
| O6 | C25 | 1.429760 |
| O6 | C24 | 1.317018 |
| O7 | C24 | 1.205239 |
| N8 | C15 | 1.360730 |
| N8 | C13 | 1.461858 |
| N8 | N9 | 1.393517 |
| N9 | C16 | 1.346852 |
| N9 | C14 | 1.458820 |
| N10 | C15 | 1.267629 |
| N10 | C17 | 1.388731 |
| C11 | H27 | 1.093125 |
| C11 | H26 | 1.090545 |
| C11 | C13 | 1.516566 |
| C11 | C12 | 1.520452 |
| C12 | H28 | 1.090520 |
| C12 | H29 | 1.093100 |
| C12 | C14 | 1.516618 |
| C13 | H31 | 1.086643 |
| C13 | H30 | 1.095050 |
| C14 | H33 | 1.087072 |
| C14 | H32 | 1.094000 |
| C17 | C18 | 1.392004 |
| C17 | C19 | 1.390886 |
| C18 | H34 | 1.081483 |
| C18 | C20 | 1.390526 |
| C19 | C21 | 1.377219 |
| C20 | C22 | 1.395779 |
| C21 | C22 | 1.384273 |
| C21 | H35 | 1.082404 |
| C23 | H36 | 1.089576 |
| C23 | C24 | 1.512483 |
| C23 | H37 | 1.095060 |
| C25 | H39 | 1.090105 |
| C25 | H38 | 1.086323 |
| C25 | H40 | 1.090171 |
Solvation input
| CPCM Dielectric | -0.03390335Eh |
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 | -2327.14388761 | Eh |
| Nuclear Repulsion | 2767.26830348 | Eh |
| Electronic Energy | -5094.41219109 | Eh |
| One Electron Energy | -8704.44661423 | Eh |
| Two Electron Energy | 3610.03442314 | Eh |
| Potential Energy | -4647.99047972 | Eh |
| Kinetic Energy | 2320.84659211 | Eh |
| Virial Ratio | 2.00271336 | |
| Dispersion correction | -0.021050591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.36181 | -30.64335 | 1.71846 |
| y | 11.79448 | -11.75300 | 0.04148 |
| z | -12.89752 | 11.45160 | -1.44592 |
| μ [Debye] | 5.70944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14388761 | Eh |
| Final Single Point Energy | -2327.1649382 | |
| CPCM Dielectric | -0.03390335 | Eh |
| Nuclear Repulsion | 2767.26830348 | Eh |
| Dispersion correction | -0.021050591 | Eh |
Report data
This HTML file
