GENERAL INFO
| Title: | triflusulfuron_CONF838_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428563 |
| 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 | 1.780677 |
| S1 | N11 | 1.666755 |
| S1 | O5 | 1.454385 |
| S1 | O6 | 1.445371 |
| F2 | C33 | 1.336185 |
| F3 | C33 | 1.337492 |
| F4 | C33 | 1.337435 |
| O7 | C31 | 1.429232 |
| O7 | C24 | 1.317326 |
| O8 | C24 | 1.202929 |
| O9 | C25 | 1.211584 |
| O10 | C32 | 1.412148 |
| O10 | C28 | 1.329514 |
| N11 | C25 | 1.361065 |
| N11 | H52 | 1.031476 |
| N12 | C25 | 1.380091 |
| N12 | C26 | 1.370054 |
| N12 | H40 | 1.012704 |
| N13 | C29 | 1.450059 |
| N13 | C30 | 1.448314 |
| N13 | C27 | 1.330768 |
| N14 | C27 | 1.347289 |
| N14 | C26 | 1.315989 |
| N15 | C26 | 1.327274 |
| N15 | C28 | 1.319759 |
| N16 | C27 | 1.337909 |
| N16 | C28 | 1.311031 |
| C17 | C18 | 1.403114 |
| C17 | C19 | 1.402545 |
| C18 | C22 | 1.501644 |
| C18 | C20 | 1.396614 |
| C19 | C24 | 1.498847 |
| C19 | C21 | 1.384982 |
| C20 | C23 | 1.379645 |
| C20 | H34 | 1.082336 |
| C21 | C23 | 1.384221 |
| C21 | H35 | 1.081982 |
| C22 | H38 | 1.089656 |
| C22 | H37 | 1.088656 |
| C22 | H36 | 1.085258 |
| C23 | H39 | 1.081732 |
| C29 | H41 | 1.091754 |
| C29 | H42 | 1.087731 |
| C29 | H43 | 1.087375 |
| C30 | H44 | 1.091801 |
| C30 | H45 | 1.090193 |
| C30 | H46 | 1.084086 |
| C31 | H48 | 1.090097 |
| C31 | H49 | 1.089774 |
| C31 | H47 | 1.085711 |
| C32 | C33 | 1.513468 |
| C32 | H51 | 1.090702 |
| C32 | H50 | 1.090162 |
Solvation input
| CPCM Dielectric | -0.04987337Eh |
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 | -2137.15237077 | Eh |
| Nuclear Repulsion | 3921.26082452 | Eh |
| Electronic Energy | -6058.41319528 | Eh |
| One Electron Energy | -10736.76798395 | Eh |
| Two Electron Energy | 4678.35478867 | Eh |
| Potential Energy | -4266.71385564 | Eh |
| Kinetic Energy | 2129.56148487 | Eh |
| Virial Ratio | 2.00356453 | |
| Dispersion correction | -0.031108275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.23369 | -16.63733 | -1.40364 |
| y | -27.60730 | 26.45635 | -1.15095 |
| z | 18.51841 | -20.31498 | -1.79657 |
| μ [Debye] | 6.49158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15237077 | Eh |
| Final Single Point Energy | -2137.18347904 | |
| CPCM Dielectric | -0.04987337 | Eh |
| Nuclear Repulsion | 3921.26082452 | Eh |
| Dispersion correction | -0.031108275 | Eh |
Report data
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