GENERAL INFO
| Title: | triflusulfuron_CONF869_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428556 |
| 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 | 1.781963 |
| S1 | N11 | 1.665324 |
| S1 | O6 | 1.454061 |
| S1 | O5 | 1.445072 |
| F2 | C33 | 1.337931 |
| F3 | C33 | 1.337145 |
| F4 | C33 | 1.336176 |
| O7 | C31 | 1.429728 |
| O7 | C24 | 1.316755 |
| O8 | C24 | 1.202499 |
| O9 | C25 | 1.211704 |
| O10 | C32 | 1.413082 |
| O10 | C28 | 1.329373 |
| N11 | C25 | 1.361597 |
| N11 | H52 | 1.029693 |
| N12 | C25 | 1.378984 |
| N12 | C26 | 1.371369 |
| N12 | H40 | 1.012800 |
| N13 | C30 | 1.449190 |
| N13 | C29 | 1.447506 |
| N13 | C27 | 1.332034 |
| N14 | C27 | 1.344491 |
| N14 | C26 | 1.319675 |
| N15 | C26 | 1.325808 |
| N15 | C28 | 1.322011 |
| N16 | C27 | 1.339522 |
| N16 | C28 | 1.307370 |
| C17 | C18 | 1.403045 |
| C17 | C19 | 1.402808 |
| C18 | C22 | 1.501563 |
| C18 | C20 | 1.396734 |
| C19 | C24 | 1.499238 |
| C19 | C21 | 1.385020 |
| C20 | C23 | 1.379716 |
| C20 | H34 | 1.082264 |
| C21 | C23 | 1.384020 |
| C21 | H35 | 1.082103 |
| C22 | H36 | 1.089599 |
| C22 | H37 | 1.088749 |
| C22 | H38 | 1.086215 |
| C23 | H39 | 1.081813 |
| C29 | H43 | 1.092526 |
| C29 | H41 | 1.089128 |
| C29 | H42 | 1.082728 |
| C30 | H46 | 1.092480 |
| C30 | H45 | 1.089023 |
| C30 | H44 | 1.084422 |
| C31 | H49 | 1.089949 |
| C31 | H48 | 1.089652 |
| C31 | H47 | 1.085542 |
| C32 | C33 | 1.514929 |
| C32 | H50 | 1.090480 |
| C32 | H51 | 1.090056 |
Solvation input
| CPCM Dielectric | -0.05064147Eh |
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 | -2137.15221409 | Eh |
| Nuclear Repulsion | 3933.62388350 | Eh |
| Electronic Energy | -6070.77609759 | Eh |
| One Electron Energy | -10761.42008577 | Eh |
| Two Electron Energy | 4690.64398818 | Eh |
| Potential Energy | -4266.71026721 | Eh |
| Kinetic Energy | 2129.55805313 | Eh |
| Virial Ratio | 2.00356607 | |
| Dispersion correction | -0.031766604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.10951 | -18.11715 | -2.00765 |
| y | -22.27448 | 23.58309 | 1.30860 |
| z | 13.31133 | -13.13946 | 0.17187 |
| μ [Debye] | 6.10700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15221409 | Eh |
| Final Single Point Energy | -2137.18398069 | |
| CPCM Dielectric | -0.05064147 | Eh |
| Nuclear Repulsion | 3933.6238835 | Eh |
| Dispersion correction | -0.031766604 | Eh |
Report data
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