GENERAL INFO
| Title: | triflusulfuron_CONF655_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428586 |
| 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 | 1.781371 |
| S1 | N11 | 1.666174 |
| S1 | O5 | 1.453641 |
| S1 | O6 | 1.443462 |
| F2 | C33 | 1.337857 |
| F3 | C33 | 1.337344 |
| F4 | C33 | 1.335643 |
| O7 | C31 | 1.430488 |
| O7 | C24 | 1.314871 |
| O8 | C24 | 1.204095 |
| O9 | C25 | 1.211546 |
| O10 | C32 | 1.412372 |
| O10 | C28 | 1.330663 |
| N11 | C25 | 1.363594 |
| N11 | H52 | 1.031934 |
| N12 | C25 | 1.379218 |
| N12 | C26 | 1.370231 |
| N12 | H40 | 1.012646 |
| N13 | C29 | 1.451196 |
| N13 | C30 | 1.447791 |
| N13 | C27 | 1.329327 |
| N14 | C27 | 1.346944 |
| N14 | C26 | 1.315096 |
| N15 | C26 | 1.327318 |
| N15 | C28 | 1.319965 |
| N16 | C27 | 1.338627 |
| N16 | C28 | 1.310759 |
| C17 | C18 | 1.402818 |
| C17 | C19 | 1.400909 |
| C18 | C22 | 1.501402 |
| C18 | C20 | 1.396438 |
| C19 | C24 | 1.499298 |
| C19 | C21 | 1.384211 |
| C20 | C23 | 1.380432 |
| C20 | H34 | 1.082314 |
| C21 | C23 | 1.384364 |
| C21 | H35 | 1.082422 |
| C22 | H36 | 1.089110 |
| C22 | H38 | 1.088460 |
| C22 | H37 | 1.086247 |
| C23 | H39 | 1.081878 |
| C29 | H43 | 1.091189 |
| C29 | H41 | 1.087907 |
| C29 | H42 | 1.087211 |
| C30 | H44 | 1.091105 |
| C30 | H46 | 1.090724 |
| C30 | H45 | 1.084175 |
| C31 | H47 | 1.090457 |
| C31 | H48 | 1.089932 |
| C31 | H49 | 1.086278 |
| C32 | C33 | 1.514282 |
| C32 | H50 | 1.090621 |
| C32 | H51 | 1.089969 |
Solvation input
| CPCM Dielectric | -0.04619311Eh |
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 | -2137.15407554 | Eh |
| Nuclear Repulsion | 3936.59321998 | Eh |
| Electronic Energy | -6073.74729552 | Eh |
| One Electron Energy | -10769.19444759 | Eh |
| Two Electron Energy | 4695.44715207 | Eh |
| Potential Energy | -4266.71531078 | Eh |
| Kinetic Energy | 2129.56123524 | Eh |
| Virial Ratio | 2.00356545 | |
| Dispersion correction | -0.030739095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.48169 | -22.46743 | 0.01426 |
| y | -12.67371 | 13.89228 | 1.21858 |
| z | -28.46945 | 27.32915 | -1.14030 |
| μ [Debye] | 4.24214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15407554 | Eh |
| Final Single Point Energy | -2137.18481464 | |
| CPCM Dielectric | -0.04619311 | Eh |
| Nuclear Repulsion | 3936.59321998 | Eh |
| Dispersion correction | -0.030739095 | Eh |
Report data
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