GENERAL INFO
| Title: | thifensulfuron_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426100 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H13N5O6S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.769254 |
| S1 | N9 | 1.663773 |
| S1 | O3 | 1.445402 |
| S1 | O4 | 1.445065 |
| S2 | C15 | 1.712341 |
| S2 | C17 | 1.700182 |
| O5 | C24 | 1.428455 |
| O5 | C19 | 1.320370 |
| O6 | C18 | 1.209238 |
| O7 | C19 | 1.203318 |
| O8 | C25 | 1.428681 |
| O8 | C22 | 1.308796 |
| N9 | C18 | 1.368251 |
| N9 | H27 | 1.027087 |
| N10 | C18 | 1.381053 |
| N10 | C20 | 1.367938 |
| N10 | H38 | 1.012417 |
| N11 | C21 | 1.329827 |
| N11 | C20 | 1.322327 |
| N12 | C20 | 1.325411 |
| N12 | C22 | 1.323130 |
| N13 | C21 | 1.325011 |
| N13 | C22 | 1.323823 |
| C14 | C16 | 1.412723 |
| C14 | C15 | 1.374681 |
| C15 | C19 | 1.469472 |
| C16 | C17 | 1.362163 |
| C16 | H26 | 1.078804 |
| C17 | H28 | 1.079501 |
| C21 | C23 | 1.486572 |
| C23 | H31 | 1.092551 |
| C23 | H30 | 1.088179 |
| C23 | H29 | 1.087280 |
| C24 | H32 | 1.089611 |
| C24 | H33 | 1.089473 |
| C24 | H34 | 1.085878 |
| C25 | H35 | 1.090077 |
| C25 | H37 | 1.089460 |
| C25 | H36 | 1.086317 |
Solvation input
| CPCM Dielectric | -0.04059070Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1986.80289740 | Eh |
| Nuclear Repulsion | 2752.68462409 | Eh |
| Electronic Energy | -4739.48752149 | Eh |
| One Electron Energy | -8202.63159236 | Eh |
| Two Electron Energy | 3463.14407086 | Eh |
| Potential Energy | -3967.40724092 | Eh |
| Kinetic Energy | 1980.60434352 | Eh |
| Virial Ratio | 2.00312963 | |
| Dispersion correction | -0.021190349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.75852 | -15.16864 | 0.58989 |
| y | 7.16724 | -4.26844 | 2.89880 |
| z | -4.96949 | 4.68694 | -0.28255 |
| μ [Debye] | 7.55338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.8028974 | Eh |
| Final Single Point Energy | -1986.82408775 | |
| CPCM Dielectric | -0.0405907 | Eh |
| Nuclear Repulsion | 2752.68462409 | Eh |
| Dispersion correction | -0.021190349 | Eh |
Report data
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