GENERAL INFO
| Title: | flucetosulfuron_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425567 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H22FN5O8S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C19 | 1.775221 |
| S1 | N12 | 1.658834 |
| S1 | O4 | 1.451601 |
| S1 | O5 | 1.444870 |
| F2 | C18 | 1.399086 |
| O3 | C16 | 1.417329 |
| O3 | C24 | 1.324109 |
| O6 | C28 | 1.412156 |
| O6 | C26 | 1.390807 |
| O7 | C24 | 1.204372 |
| O8 | C25 | 1.210508 |
| O9 | C32 | 1.423720 |
| O9 | C29 | 1.320090 |
| O10 | C33 | 1.425078 |
| O10 | C30 | 1.320116 |
| N11 | C23 | 1.324625 |
| N11 | C17 | 1.322044 |
| N12 | C25 | 1.373343 |
| N12 | H41 | 1.030779 |
| N13 | C27 | 1.378338 |
| N13 | C25 | 1.373167 |
| N13 | H55 | 1.011926 |
| N14 | C29 | 1.329716 |
| N14 | C27 | 1.324405 |
| N15 | C30 | 1.324782 |
| N15 | C27 | 1.318929 |
| C16 | C18 | 1.527163 |
| C16 | C17 | 1.516232 |
| C16 | H34 | 1.090502 |
| C17 | C19 | 1.398855 |
| C18 | C20 | 1.507755 |
| C18 | H35 | 1.091097 |
| C19 | C21 | 1.387462 |
| C20 | H38 | 1.090049 |
| C20 | H37 | 1.089066 |
| C20 | H36 | 1.088571 |
| C21 | C22 | 1.381643 |
| C21 | H39 | 1.080283 |
| C22 | C23 | 1.383149 |
| C22 | H40 | 1.080237 |
| C23 | H42 | 1.083246 |
| C24 | C26 | 1.514324 |
| C26 | H44 | 1.097575 |
| C26 | H43 | 1.095390 |
| C28 | H45 | 1.096354 |
| C28 | H47 | 1.095133 |
| C28 | H46 | 1.089463 |
| C29 | C31 | 1.384702 |
| C30 | C31 | 1.390208 |
| C31 | H48 | 1.080063 |
| C32 | H49 | 1.090981 |
| C32 | H51 | 1.090124 |
| C32 | H50 | 1.086808 |
| C33 | H53 | 1.090193 |
| C33 | H54 | 1.090002 |
| C33 | H52 | 1.086804 |
Solvation input
| CPCM Dielectric | -0.04299875Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2072.98873123 | Eh |
| Nuclear Repulsion | 4155.10122464 | Eh |
| Electronic Energy | -6228.08995587 | Eh |
| One Electron Energy | -11113.20710890 | Eh |
| Two Electron Energy | 4885.11715303 | Eh |
| Potential Energy | -4138.44717886 | Eh |
| Kinetic Energy | 2065.45844763 | Eh |
| Virial Ratio | 2.00364582 | |
| Dispersion correction | -0.037783289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.31432 | 2.74232 | -0.57200 |
| y | 15.09565 | -14.16922 | 0.92643 |
| z | -14.05988 | 11.85562 | -2.20426 |
| μ [Debye] | 6.24901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98873123 | Eh |
| Final Single Point Energy | -2073.02651452 | |
| CPCM Dielectric | -0.04299875 | Eh |
| Nuclear Repulsion | 4155.10122464 | Eh |
| Dispersion correction | -0.037783289 | Eh |
Report data
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