GENERAL INFO
| Title: | triflusulfuron_CONF775_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428570 |
| 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 | 1.781087 |
| S1 | N11 | 1.665009 |
| S1 | O5 | 1.453679 |
| S1 | O6 | 1.444294 |
| F2 | C33 | 1.336709 |
| F3 | C33 | 1.335830 |
| F4 | C33 | 1.336565 |
| O7 | C31 | 1.430568 |
| O7 | C24 | 1.315219 |
| O8 | C24 | 1.204085 |
| O9 | C25 | 1.211586 |
| O10 | C32 | 1.413961 |
| O10 | C28 | 1.323826 |
| N11 | C25 | 1.363298 |
| N11 | H52 | 1.032484 |
| N12 | C25 | 1.379544 |
| N12 | C26 | 1.370101 |
| N12 | H40 | 1.012723 |
| N13 | C29 | 1.451088 |
| N13 | C30 | 1.447454 |
| N13 | C27 | 1.329277 |
| N14 | C27 | 1.347097 |
| N14 | C26 | 1.314751 |
| N15 | C26 | 1.328443 |
| N15 | C28 | 1.321160 |
| N16 | C27 | 1.337429 |
| N16 | C28 | 1.311388 |
| C17 | C18 | 1.402159 |
| C17 | C19 | 1.401168 |
| C18 | C22 | 1.501246 |
| C18 | C20 | 1.396635 |
| C19 | C24 | 1.499598 |
| C19 | C21 | 1.384436 |
| C20 | C23 | 1.380156 |
| C20 | H34 | 1.082241 |
| C21 | C23 | 1.384517 |
| C21 | H35 | 1.082262 |
| C22 | H36 | 1.089098 |
| C22 | H38 | 1.088414 |
| C22 | H37 | 1.086525 |
| C23 | H39 | 1.081813 |
| C29 | H41 | 1.090795 |
| C29 | H42 | 1.088614 |
| C29 | H43 | 1.086911 |
| C30 | H45 | 1.091042 |
| C30 | H44 | 1.090795 |
| C30 | H46 | 1.084081 |
| C31 | H48 | 1.090265 |
| C31 | H49 | 1.089727 |
| C31 | H47 | 1.086133 |
| C32 | C33 | 1.508877 |
| C32 | H50 | 1.092492 |
| C32 | H51 | 1.092428 |
Solvation input
| CPCM Dielectric | -0.04639644Eh |
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 | -2137.15567961 | Eh |
| Nuclear Repulsion | 3877.73773522 | Eh |
| Electronic Energy | -6014.89341483 | Eh |
| One Electron Energy | -10650.95889820 | Eh |
| Two Electron Energy | 4636.06548337 | Eh |
| Potential Energy | -4266.72578145 | Eh |
| Kinetic Energy | 2129.57010184 | Eh |
| Virial Ratio | 2.00356202 | |
| Dispersion correction | -0.030148400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.65863 | -36.24639 | 1.41225 |
| y | -5.73939 | 7.36771 | 1.62832 |
| z | -24.01606 | 23.65460 | -0.36147 |
| μ [Debye] | 5.55517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15567961 | Eh |
| Final Single Point Energy | -2137.18582801 | |
| CPCM Dielectric | -0.04639644 | Eh |
| Nuclear Repulsion | 3877.73773522 | Eh |
| Dispersion correction | -0.030148400 | Eh |
Report data
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