GENERAL INFO
| Title: | triflusulfuron_CONF935_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428537 |
| 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 | 1.783319 |
| S1 | N11 | 1.668827 |
| S1 | O5 | 1.449354 |
| S1 | O6 | 1.446792 |
| F2 | C33 | 1.337046 |
| F3 | C33 | 1.337289 |
| F4 | C33 | 1.336314 |
| O7 | C31 | 1.430209 |
| O7 | C24 | 1.317991 |
| O8 | C24 | 1.203447 |
| O9 | C25 | 1.209388 |
| O10 | C32 | 1.412801 |
| O10 | C28 | 1.329612 |
| N11 | C25 | 1.371644 |
| N11 | H52 | 1.034542 |
| N12 | C25 | 1.380605 |
| N12 | C26 | 1.371483 |
| N12 | H40 | 1.013075 |
| N13 | C29 | 1.452280 |
| N13 | C30 | 1.447486 |
| N13 | C27 | 1.328550 |
| N14 | C27 | 1.346115 |
| N14 | C26 | 1.314746 |
| N15 | C26 | 1.327639 |
| N15 | C28 | 1.321877 |
| N16 | C27 | 1.338100 |
| N16 | C28 | 1.311518 |
| C17 | C18 | 1.400368 |
| C17 | C19 | 1.399213 |
| C18 | C22 | 1.502285 |
| C18 | C20 | 1.396083 |
| C19 | C24 | 1.496809 |
| C19 | C21 | 1.385871 |
| C20 | C23 | 1.380059 |
| C20 | H34 | 1.082440 |
| C21 | C23 | 1.384613 |
| C21 | H35 | 1.082050 |
| C22 | H36 | 1.089089 |
| C22 | H38 | 1.088496 |
| C22 | H37 | 1.088460 |
| C23 | H39 | 1.081742 |
| C29 | H41 | 1.090424 |
| C29 | H42 | 1.090334 |
| C29 | H43 | 1.086873 |
| C30 | H44 | 1.090947 |
| C30 | H45 | 1.090698 |
| C30 | H46 | 1.084203 |
| C31 | H48 | 1.090178 |
| C31 | H49 | 1.088732 |
| C31 | H47 | 1.086063 |
| C32 | C33 | 1.512510 |
| C32 | H51 | 1.090588 |
| C32 | H50 | 1.089869 |
Solvation input
| CPCM Dielectric | -0.05309950Eh |
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 | -2137.15225764 | Eh |
| Nuclear Repulsion | 3943.82295157 | Eh |
| Electronic Energy | -6080.97520920 | Eh |
| One Electron Energy | -10782.50102940 | Eh |
| Two Electron Energy | 4701.52582020 | Eh |
| Potential Energy | -4266.69612109 | Eh |
| Kinetic Energy | 2129.54386345 | Eh |
| Virial Ratio | 2.00357278 | |
| Dispersion correction | -0.031755593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.12532 | -18.77496 | -0.64964 |
| y | -34.81838 | 33.22464 | -1.59374 |
| z | 9.41169 | -11.85328 | -2.44159 |
| μ [Debye] | 7.59288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15225764 | Eh |
| Final Single Point Energy | -2137.18401323 | |
| CPCM Dielectric | -0.0530995 | Eh |
| Nuclear Repulsion | 3943.82295157 | Eh |
| Dispersion correction | -0.031755593 | Eh |
Report data
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