GENERAL INFO
| Title: | triflusulfuron_CONF790_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428567 |
| 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 | 1.781807 |
| S1 | N11 | 1.664705 |
| S1 | O5 | 1.454020 |
| S1 | O6 | 1.444455 |
| F2 | C33 | 1.336303 |
| F3 | C33 | 1.336903 |
| F4 | C33 | 1.336375 |
| O7 | C31 | 1.430684 |
| O7 | C24 | 1.315311 |
| O8 | C24 | 1.203929 |
| O9 | C25 | 1.211927 |
| O10 | C32 | 1.414566 |
| O10 | C28 | 1.324915 |
| N11 | C25 | 1.363912 |
| N11 | H52 | 1.031906 |
| N12 | C25 | 1.379255 |
| N12 | C26 | 1.371464 |
| N12 | H40 | 1.012852 |
| N13 | C29 | 1.451212 |
| N13 | C30 | 1.447675 |
| N13 | C27 | 1.328319 |
| N14 | C27 | 1.343028 |
| N14 | C26 | 1.319045 |
| N15 | C26 | 1.325143 |
| N15 | C28 | 1.323865 |
| N16 | C27 | 1.341264 |
| N16 | C28 | 1.308705 |
| C17 | C18 | 1.402272 |
| C17 | C19 | 1.401317 |
| C18 | C22 | 1.501453 |
| C18 | C20 | 1.396732 |
| C19 | C24 | 1.498466 |
| C19 | C21 | 1.384550 |
| C20 | C23 | 1.379809 |
| C20 | H34 | 1.082212 |
| C21 | C23 | 1.384304 |
| C21 | H35 | 1.082354 |
| C22 | H38 | 1.089162 |
| C22 | H37 | 1.088353 |
| C22 | H36 | 1.086485 |
| C23 | H39 | 1.081805 |
| C29 | H41 | 1.090734 |
| C29 | H42 | 1.088372 |
| C29 | H43 | 1.086995 |
| C30 | H44 | 1.091115 |
| C30 | H46 | 1.090569 |
| C30 | H45 | 1.084064 |
| C31 | H49 | 1.090145 |
| C31 | H47 | 1.089857 |
| C31 | H48 | 1.086169 |
| C32 | C33 | 1.509450 |
| C32 | H50 | 1.092542 |
| C32 | H51 | 1.092432 |
Solvation input
| CPCM Dielectric | -0.04772125Eh |
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 | -2137.15645141 | Eh |
| Nuclear Repulsion | 3864.76622533 | Eh |
| Electronic Energy | -6001.92267673 | Eh |
| One Electron Energy | -10625.02024202 | Eh |
| Two Electron Energy | 4623.09756529 | Eh |
| Potential Energy | -4266.70995245 | Eh |
| Kinetic Energy | 2129.55350104 | Eh |
| Virial Ratio | 2.00357021 | |
| Dispersion correction | -0.030219519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.46906 | -42.47118 | 0.99789 |
| y | 10.95073 | -7.58578 | 3.36494 |
| z | -8.68153 | 9.32408 | 0.64255 |
| μ [Debye] | 9.06944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15645141 | Eh |
| Final Single Point Energy | -2137.18667092 | |
| CPCM Dielectric | -0.04772125 | Eh |
| Nuclear Repulsion | 3864.76622533 | Eh |
| Dispersion correction | -0.030219519 | Eh |
Report data
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