GENERAL INFO
| Title: | triflusulfuron_CONF867_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428557 |
| 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 | 1.782674 |
| S1 | N11 | 1.665797 |
| S1 | O6 | 1.454092 |
| S1 | O5 | 1.445393 |
| F2 | C33 | 1.337402 |
| F3 | C33 | 1.336910 |
| F4 | C33 | 1.337109 |
| O7 | C31 | 1.428905 |
| O7 | C24 | 1.316881 |
| O8 | C24 | 1.202555 |
| O9 | C25 | 1.211811 |
| O10 | C32 | 1.412074 |
| O10 | C28 | 1.329381 |
| N11 | C25 | 1.362115 |
| N11 | H52 | 1.032192 |
| N12 | C25 | 1.379548 |
| N12 | C26 | 1.370446 |
| N12 | H40 | 1.012762 |
| N13 | C29 | 1.451731 |
| N13 | C30 | 1.448452 |
| N13 | C27 | 1.329199 |
| N14 | C27 | 1.343791 |
| N14 | C26 | 1.319091 |
| N15 | C26 | 1.324898 |
| N15 | C28 | 1.323278 |
| N16 | C27 | 1.340284 |
| N16 | C28 | 1.308310 |
| C17 | C18 | 1.403236 |
| C17 | C19 | 1.402002 |
| C18 | C22 | 1.501354 |
| C18 | C20 | 1.396617 |
| C19 | C24 | 1.498484 |
| C19 | C21 | 1.385253 |
| C20 | C23 | 1.379830 |
| C20 | H34 | 1.082373 |
| C21 | C23 | 1.383838 |
| C21 | H35 | 1.082050 |
| C22 | H38 | 1.089345 |
| C22 | H36 | 1.088604 |
| C22 | H37 | 1.085601 |
| C23 | H39 | 1.081862 |
| C29 | H41 | 1.090229 |
| C29 | H43 | 1.090033 |
| C29 | H42 | 1.086688 |
| C30 | H44 | 1.091983 |
| C30 | H46 | 1.089162 |
| C30 | H45 | 1.084714 |
| C31 | H49 | 1.090228 |
| C31 | H48 | 1.089460 |
| C31 | H47 | 1.085713 |
| C32 | C33 | 1.514156 |
| C32 | H51 | 1.090367 |
| C32 | H50 | 1.090313 |
Solvation input
| CPCM Dielectric | -0.05067780Eh |
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 | -2137.15254460 | Eh |
| Nuclear Repulsion | 3937.96426179 | Eh |
| Electronic Energy | -6075.11680639 | Eh |
| One Electron Energy | -10770.22697631 | Eh |
| Two Electron Energy | 4695.11016992 | Eh |
| Potential Energy | -4266.71123987 | Eh |
| Kinetic Energy | 2129.55869527 | Eh |
| Virial Ratio | 2.00356593 | |
| Dispersion correction | -0.031712996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.35444 | -17.42216 | -2.06772 |
| y | -22.68835 | 23.98387 | 1.29551 |
| z | 13.55577 | -13.42489 | 0.13087 |
| μ [Debye] | 6.21101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.1525446 | Eh |
| Final Single Point Energy | -2137.1842576 | |
| CPCM Dielectric | -0.0506778 | Eh |
| Nuclear Repulsion | 3937.96426179 | Eh |
| Dispersion correction | -0.031712996 | Eh |
Report data
This HTML file
