GENERAL INFO
| Title: | fluthiacet-methyl_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363624 |
| 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 | 1.728212 |
| S2 | C16 | 1.783689 |
| S2 | C15 | 1.763232 |
| S3 | C20 | 1.761005 |
| S3 | C23 | 1.799679 |
| F4 | C19 | 1.340433 |
| O5 | C16 | 1.206292 |
| O6 | C25 | 1.429322 |
| O6 | C24 | 1.315135 |
| O7 | C24 | 1.205881 |
| N8 | N9 | 1.391835 |
| N8 | C15 | 1.363018 |
| N8 | C13 | 1.463878 |
| N9 | C14 | 1.459139 |
| N9 | C16 | 1.345474 |
| N10 | C15 | 1.267372 |
| N10 | C17 | 1.383226 |
| C11 | H26 | 1.093333 |
| C11 | H27 | 1.090761 |
| C11 | C12 | 1.520314 |
| C11 | C13 | 1.516111 |
| C12 | H29 | 1.090839 |
| C12 | H28 | 1.093468 |
| C12 | C14 | 1.516945 |
| C13 | H31 | 1.095008 |
| C13 | H30 | 1.086285 |
| C14 | H33 | 1.093995 |
| C14 | H32 | 1.087081 |
| C17 | C19 | 1.391904 |
| C17 | C18 | 1.393921 |
| C18 | C20 | 1.388780 |
| C18 | H34 | 1.081281 |
| C19 | C21 | 1.377832 |
| C20 | C22 | 1.396044 |
| C21 | C22 | 1.382963 |
| C21 | H35 | 1.082332 |
| C23 | H36 | 1.090226 |
| C23 | C24 | 1.512342 |
| C23 | H37 | 1.095027 |
| C25 | H39 | 1.091207 |
| C25 | H38 | 1.090957 |
| C25 | H40 | 1.087044 |
Solvation input
| CPCM Dielectric | -0.03420590Eh |
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 | -2327.14318513 | Eh |
| Nuclear Repulsion | 2722.61031649 | Eh |
| Electronic Energy | -5049.75350163 | Eh |
| One Electron Energy | -8614.97879825 | Eh |
| Two Electron Energy | 3565.22529662 | Eh |
| Potential Energy | -4647.99319574 | Eh |
| Kinetic Energy | 2320.85001060 | Eh |
| Virial Ratio | 2.00271158 | |
| Dispersion correction | -0.020289436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.28718 | -27.79930 | 1.48788 |
| y | 25.04173 | -22.91682 | 2.12491 |
| z | 2.53127 | -1.67136 | 0.85991 |
| μ [Debye] | 6.94634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14318513 | Eh |
| Final Single Point Energy | -2327.16347457 | |
| CPCM Dielectric | -0.0342059 | Eh |
| Nuclear Repulsion | 2722.61031649 | Eh |
| Dispersion correction | -0.020289436 | Eh |
Report data
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