GENERAL INFO
| Title: | triflusulfuron_CONF928_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428542 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.779004 |
| S1 | N11 | 1.660651 |
| S1 | O6 | 1.450830 |
| S1 | O5 | 1.449486 |
| F2 | C33 | 1.337346 |
| F3 | C33 | 1.336805 |
| F4 | C33 | 1.337636 |
| O7 | C31 | 1.429611 |
| O7 | C24 | 1.319535 |
| O8 | C24 | 1.202502 |
| O9 | C25 | 1.209862 |
| O10 | C32 | 1.412381 |
| O10 | C28 | 1.329926 |
| N11 | C25 | 1.368441 |
| N11 | H52 | 1.033456 |
| N12 | C25 | 1.380933 |
| N12 | C26 | 1.371499 |
| N12 | H40 | 1.012852 |
| N13 | C29 | 1.451826 |
| N13 | C30 | 1.447800 |
| N13 | C27 | 1.328766 |
| N14 | C27 | 1.345881 |
| N14 | C26 | 1.315211 |
| N15 | C26 | 1.326832 |
| N15 | C28 | 1.321346 |
| N16 | C27 | 1.337969 |
| N16 | C28 | 1.310871 |
| C17 | C18 | 1.398796 |
| C17 | C19 | 1.397700 |
| C18 | C22 | 1.500846 |
| C18 | C20 | 1.394475 |
| C19 | C24 | 1.497047 |
| C19 | C21 | 1.385646 |
| C20 | C23 | 1.381641 |
| C20 | H34 | 1.082678 |
| C21 | C23 | 1.385027 |
| C21 | H35 | 1.082156 |
| C22 | H37 | 1.090790 |
| C22 | H38 | 1.088990 |
| C22 | H36 | 1.087349 |
| C23 | H39 | 1.081798 |
| C29 | H42 | 1.090904 |
| C29 | H43 | 1.089818 |
| C29 | H41 | 1.086892 |
| C30 | H46 | 1.091124 |
| C30 | H45 | 1.090502 |
| C30 | H44 | 1.084189 |
| C31 | H48 | 1.090125 |
| C31 | H49 | 1.089983 |
| C31 | H47 | 1.086328 |
| C32 | C33 | 1.513862 |
| C32 | H51 | 1.090505 |
| C32 | H50 | 1.090054 |
Solvation input
| CPCM Dielectric | -0.05474035Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| 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 | -2137.15416259 | Eh |
| Nuclear Repulsion | 3853.82383077 | Eh |
| Electronic Energy | -5990.97799336 | Eh |
| One Electron Energy | -10602.80215374 | Eh |
| Two Electron Energy | 4611.82416039 | Eh |
| Potential Energy | -4266.72047448 | Eh |
| Kinetic Energy | 2129.56631190 | Eh |
| Virial Ratio | 2.00356310 | |
| Dispersion correction | -0.029262844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.62735 | -18.41877 | -1.79142 |
| y | -35.33223 | 34.77775 | -0.55447 |
| z | 4.03541 | -2.25439 | 1.78102 |
| μ [Debye] | 6.57370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15416259 | Eh |
| Final Single Point Energy | -2137.18342543 | |
| CPCM Dielectric | -0.05474035 | Eh |
| Nuclear Repulsion | 3853.82383077 | Eh |
| Dispersion correction | -0.029262844 | Eh |
Report data
This HTML file
