GENERAL INFO
| Title: | triflusulfuron_CONF927_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428543 |
| 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 | 1.779531 |
| S1 | N11 | 1.660228 |
| S1 | O6 | 1.450808 |
| S1 | O5 | 1.450049 |
| F2 | C33 | 1.336668 |
| F3 | C33 | 1.337696 |
| F4 | C33 | 1.337488 |
| O7 | C31 | 1.428555 |
| O7 | C24 | 1.320382 |
| O8 | C24 | 1.202448 |
| O9 | C25 | 1.209906 |
| O10 | C32 | 1.412305 |
| O10 | C28 | 1.329724 |
| N11 | C25 | 1.368985 |
| N11 | H52 | 1.033597 |
| N12 | C25 | 1.380515 |
| N12 | C26 | 1.370833 |
| N12 | H40 | 1.012823 |
| N13 | C29 | 1.451464 |
| N13 | C30 | 1.447813 |
| N13 | C27 | 1.328796 |
| N14 | C27 | 1.346115 |
| N14 | C26 | 1.315378 |
| N15 | C26 | 1.326952 |
| N15 | C28 | 1.321006 |
| N16 | C27 | 1.337934 |
| N16 | C28 | 1.310840 |
| C17 | C18 | 1.397817 |
| C17 | C19 | 1.397806 |
| C18 | C22 | 1.501093 |
| C18 | C20 | 1.395302 |
| C19 | C24 | 1.496139 |
| C19 | C21 | 1.384929 |
| C20 | C23 | 1.381571 |
| C20 | H34 | 1.082784 |
| C21 | C23 | 1.385667 |
| C21 | H35 | 1.082082 |
| C22 | H36 | 1.090748 |
| C22 | H37 | 1.089088 |
| C22 | H38 | 1.087657 |
| C23 | H39 | 1.081797 |
| C29 | H42 | 1.090852 |
| C29 | H43 | 1.090182 |
| C29 | H41 | 1.086955 |
| C30 | H45 | 1.091003 |
| C30 | H44 | 1.090623 |
| C30 | H46 | 1.084182 |
| C31 | H48 | 1.090163 |
| C31 | H49 | 1.089997 |
| C31 | H47 | 1.086346 |
| C32 | C33 | 1.513247 |
| C32 | H51 | 1.090619 |
| C32 | H50 | 1.090156 |
Solvation input
| CPCM Dielectric | -0.05528653Eh |
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 | -2137.15427096 | Eh |
| Nuclear Repulsion | 3855.06378160 | Eh |
| Electronic Energy | -5992.21805256 | Eh |
| One Electron Energy | -10605.13713241 | Eh |
| Two Electron Energy | 4612.91907986 | Eh |
| Potential Energy | -4266.71987945 | Eh |
| Kinetic Energy | 2129.56560850 | Eh |
| Virial Ratio | 2.00356348 | |
| Dispersion correction | -0.029412381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.42393 | -18.41585 | -1.99193 |
| y | -36.08374 | 35.30013 | -0.78361 |
| z | 3.67539 | -1.75721 | 1.91819 |
| μ [Debye] | 7.30574 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15427096 | Eh |
| Final Single Point Energy | -2137.18368334 | |
| CPCM Dielectric | -0.05528653 | Eh |
| Nuclear Repulsion | 3855.0637816 | Eh |
| Dispersion correction | -0.029412381 | Eh |
Report data
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