GENERAL INFO
| Title: | fluthiacet-methyl_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363610 |
| 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 | 1.723614 |
| S2 | C15 | 1.769546 |
| S2 | C16 | 1.783082 |
| S3 | C23 | 1.824487 |
| S3 | C20 | 1.768420 |
| F4 | C19 | 1.334323 |
| O5 | C16 | 1.206121 |
| O6 | C24 | 1.322528 |
| O6 | C25 | 1.427624 |
| O7 | C24 | 1.205107 |
| N8 | C15 | 1.360386 |
| N8 | N9 | 1.390984 |
| N8 | C13 | 1.462598 |
| N9 | C16 | 1.345899 |
| N9 | C14 | 1.459512 |
| N10 | C15 | 1.267947 |
| N10 | C17 | 1.382438 |
| C11 | H26 | 1.093236 |
| C11 | H27 | 1.090631 |
| C11 | C13 | 1.516169 |
| C11 | C12 | 1.520067 |
| C12 | H29 | 1.090556 |
| C12 | H28 | 1.093150 |
| C12 | C14 | 1.516671 |
| C13 | H31 | 1.094908 |
| C13 | H30 | 1.086516 |
| C14 | H33 | 1.093976 |
| C14 | H32 | 1.087141 |
| C17 | C19 | 1.394095 |
| C17 | C18 | 1.393758 |
| C18 | H34 | 1.082865 |
| C18 | C20 | 1.391747 |
| C19 | C21 | 1.376682 |
| C20 | C22 | 1.392378 |
| C21 | C22 | 1.386389 |
| C21 | H35 | 1.082204 |
| C23 | C24 | 1.503526 |
| C23 | H36 | 1.090623 |
| C23 | H37 | 1.088508 |
| C25 | H39 | 1.090597 |
| C25 | H38 | 1.090223 |
| C25 | H40 | 1.086359 |
Solvation input
| CPCM Dielectric | -0.03399847Eh |
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 | -2327.14272578 | Eh |
| Nuclear Repulsion | 2755.70894928 | Eh |
| Electronic Energy | -5082.85167506 | Eh |
| One Electron Energy | -8680.99497976 | Eh |
| Two Electron Energy | 3598.14330470 | Eh |
| Potential Energy | -4647.99788375 | Eh |
| Kinetic Energy | 2320.85515797 | Eh |
| Virial Ratio | 2.00270916 | |
| Dispersion correction | -0.022072694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.28163 | -27.84594 | 1.43569 |
| y | 9.67196 | -10.15846 | -0.48650 |
| z | 19.04958 | -16.28250 | 2.76708 |
| μ [Debye] | 8.01960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14272578 | Eh |
| Final Single Point Energy | -2327.16479848 | |
| CPCM Dielectric | -0.03399847 | Eh |
| Nuclear Repulsion | 2755.70894928 | Eh |
| Dispersion correction | -0.022072694 | Eh |
Report data
This HTML file
