GENERAL INFO
| Title: | triflusulfuron_CONF931_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428539 |
| 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 | 1.779735 |
| S1 | N11 | 1.661927 |
| S1 | O6 | 1.450671 |
| S1 | O5 | 1.449957 |
| F2 | C33 | 1.337362 |
| F3 | C33 | 1.336441 |
| F4 | C33 | 1.336697 |
| O7 | C31 | 1.428857 |
| O7 | C24 | 1.319670 |
| O8 | C24 | 1.202392 |
| O9 | C25 | 1.209809 |
| O10 | C32 | 1.412709 |
| O10 | C28 | 1.329864 |
| N11 | C25 | 1.369497 |
| N11 | H52 | 1.031740 |
| N12 | C25 | 1.380280 |
| N12 | C26 | 1.370460 |
| N12 | H40 | 1.012786 |
| N13 | C29 | 1.451529 |
| N13 | C30 | 1.447957 |
| N13 | C27 | 1.329183 |
| N14 | C27 | 1.346167 |
| N14 | C26 | 1.314777 |
| N15 | C26 | 1.327640 |
| N15 | C28 | 1.320813 |
| N16 | C27 | 1.337986 |
| N16 | C28 | 1.311036 |
| C17 | C18 | 1.399188 |
| C17 | C19 | 1.397374 |
| C18 | C22 | 1.500405 |
| C18 | C20 | 1.394211 |
| C19 | C24 | 1.497271 |
| C19 | C21 | 1.385480 |
| C20 | C23 | 1.381642 |
| C20 | H34 | 1.082746 |
| C21 | C23 | 1.385102 |
| C21 | H35 | 1.082283 |
| C22 | H36 | 1.090328 |
| C22 | H37 | 1.088432 |
| C22 | H38 | 1.087333 |
| C23 | H39 | 1.081865 |
| C29 | H41 | 1.091231 |
| C29 | H42 | 1.090417 |
| C29 | H43 | 1.087467 |
| C30 | H45 | 1.090985 |
| C30 | H44 | 1.090875 |
| C30 | H46 | 1.084180 |
| C31 | H49 | 1.090367 |
| C31 | H48 | 1.090300 |
| C31 | H47 | 1.086386 |
| C32 | C33 | 1.512528 |
| C32 | H51 | 1.090711 |
| C32 | H50 | 1.089715 |
Solvation input
| CPCM Dielectric | -0.05594843Eh |
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 | -2137.15476281 | Eh |
| Nuclear Repulsion | 3842.44890261 | Eh |
| Electronic Energy | -5979.60366542 | Eh |
| One Electron Energy | -10579.91197387 | Eh |
| Two Electron Energy | 4600.30830845 | Eh |
| Potential Energy | -4266.70702713 | Eh |
| Kinetic Energy | 2129.55226432 | Eh |
| Virial Ratio | 2.00357000 | |
| Dispersion correction | -0.029223134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.13897 | -20.92434 | -1.78537 |
| y | -35.48442 | 34.37070 | -1.11372 |
| z | -0.63549 | 2.35867 | 1.72317 |
| μ [Debye] | 6.91316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15476281 | Eh |
| Final Single Point Energy | -2137.18398595 | |
| CPCM Dielectric | -0.05594843 | Eh |
| Nuclear Repulsion | 3842.44890261 | Eh |
| Dispersion correction | -0.029223134 | Eh |
Report data
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