GENERAL INFO
| Title: | thifensulfuron_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426077 |
| 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 | 1.768396 |
| S1 | N9 | 1.660345 |
| S1 | O3 | 1.446168 |
| S1 | O4 | 1.445114 |
| S2 | C15 | 1.712053 |
| S2 | C17 | 1.699505 |
| O5 | C24 | 1.429567 |
| O5 | C19 | 1.321385 |
| O6 | C18 | 1.209637 |
| O7 | C19 | 1.203464 |
| O8 | C25 | 1.427161 |
| O8 | C22 | 1.309806 |
| N9 | C18 | 1.368065 |
| N9 | H27 | 1.032803 |
| N10 | C18 | 1.382141 |
| N10 | C20 | 1.367471 |
| N10 | H38 | 1.012442 |
| N11 | C21 | 1.334220 |
| N11 | C20 | 1.321210 |
| N12 | C20 | 1.325874 |
| N12 | C22 | 1.318165 |
| N13 | C22 | 1.331585 |
| N13 | C21 | 1.317443 |
| C14 | C16 | 1.412656 |
| C14 | C15 | 1.374944 |
| C15 | C19 | 1.470501 |
| C16 | C17 | 1.362410 |
| C16 | H26 | 1.078780 |
| C17 | H28 | 1.079638 |
| C21 | C23 | 1.485343 |
| C23 | H29 | 1.091839 |
| C23 | H30 | 1.089819 |
| C23 | H31 | 1.086532 |
| C24 | H34 | 1.089960 |
| C24 | H32 | 1.089738 |
| C24 | H33 | 1.086007 |
| C25 | H37 | 1.089873 |
| C25 | H36 | 1.089633 |
| C25 | H35 | 1.086441 |
Solvation input
| CPCM Dielectric | -0.04341559Eh |
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 | -1986.80408401 | Eh |
| Nuclear Repulsion | 2716.45904621 | Eh |
| Electronic Energy | -4703.26313023 | Eh |
| One Electron Energy | -8130.56211311 | Eh |
| Two Electron Energy | 3427.29898288 | Eh |
| Potential Energy | -3967.40729767 | Eh |
| Kinetic Energy | 1980.60321366 | Eh |
| Virial Ratio | 2.00313080 | |
| Dispersion correction | -0.020034890 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.70740 | -15.80952 | 0.89788 |
| y | 4.50241 | -3.63786 | 0.86455 |
| z | 8.25077 | -4.81974 | 3.43102 |
| μ [Debye] | 9.27863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80408401 | Eh |
| Final Single Point Energy | -1986.8241189 | |
| CPCM Dielectric | -0.04341559 | Eh |
| Nuclear Repulsion | 2716.45904621 | Eh |
| Dispersion correction | -0.020034890 | Eh |
Report data
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