GENERAL INFO
| Title: | triflusulfuron_CONF654_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428587 |
| 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 | 1.779861 |
| S1 | N11 | 1.665365 |
| S1 | O5 | 1.453983 |
| S1 | O6 | 1.445032 |
| F2 | C33 | 1.337511 |
| F3 | C33 | 1.337171 |
| F4 | C33 | 1.338228 |
| O7 | C31 | 1.430688 |
| O7 | C24 | 1.315257 |
| O8 | C24 | 1.203690 |
| O9 | C25 | 1.211694 |
| O10 | C32 | 1.412334 |
| O10 | C28 | 1.330441 |
| N11 | C25 | 1.363895 |
| N11 | H52 | 1.032988 |
| N12 | C25 | 1.380226 |
| N12 | C26 | 1.370730 |
| N12 | H40 | 1.012680 |
| N13 | C29 | 1.451282 |
| N13 | C30 | 1.447636 |
| N13 | C27 | 1.329103 |
| N14 | C27 | 1.346722 |
| N14 | C26 | 1.315104 |
| N15 | C26 | 1.327937 |
| N15 | C28 | 1.320699 |
| N16 | C27 | 1.338279 |
| N16 | C28 | 1.310811 |
| C17 | C18 | 1.402542 |
| C17 | C19 | 1.401075 |
| C18 | C22 | 1.501551 |
| C18 | C20 | 1.396631 |
| C19 | C24 | 1.499242 |
| C19 | C21 | 1.384398 |
| C20 | C23 | 1.380309 |
| C20 | H34 | 1.082237 |
| C21 | C23 | 1.384410 |
| C21 | H35 | 1.082237 |
| C22 | H38 | 1.089392 |
| C22 | H37 | 1.088345 |
| C22 | H36 | 1.086191 |
| C23 | H39 | 1.081750 |
| C29 | H43 | 1.090904 |
| C29 | H41 | 1.088310 |
| C29 | H42 | 1.086861 |
| C30 | H44 | 1.091037 |
| C30 | H45 | 1.090810 |
| C30 | H46 | 1.084031 |
| C31 | H49 | 1.090652 |
| C31 | H47 | 1.090076 |
| C31 | H48 | 1.086795 |
| C32 | C33 | 1.513284 |
| C32 | H50 | 1.090625 |
| C32 | H51 | 1.090231 |
Solvation input
| CPCM Dielectric | -0.04642344Eh |
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 | -2137.15458436 | Eh |
| Nuclear Repulsion | 3917.43972860 | Eh |
| Electronic Energy | -6054.59431296 | Eh |
| One Electron Energy | -10730.87244525 | Eh |
| Two Electron Energy | 4676.27813229 | Eh |
| Potential Energy | -4266.69400185 | Eh |
| Kinetic Energy | 2129.53941750 | Eh |
| Virial Ratio | 2.00357597 | |
| Dispersion correction | -0.030394924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.27407 | -21.17522 | 0.09885 |
| y | -23.17379 | 23.84534 | 0.67156 |
| z | -23.69562 | 22.26525 | -1.43038 |
| μ [Debye] | 4.02435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15458436 | Eh |
| Final Single Point Energy | -2137.18497928 | |
| CPCM Dielectric | -0.04642344 | Eh |
| Nuclear Repulsion | 3917.4397286 | Eh |
| Dispersion correction | -0.030394924 | Eh |
Report data
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