GENERAL INFO
| Title: | thifensulfuron_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426084 |
| 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 | 1.767898 |
| S1 | N9 | 1.660362 |
| S1 | O3 | 1.446024 |
| S1 | O4 | 1.445646 |
| S2 | C15 | 1.711594 |
| S2 | C17 | 1.699588 |
| O5 | C24 | 1.429861 |
| O5 | C19 | 1.319920 |
| O6 | C18 | 1.209361 |
| O7 | C19 | 1.203624 |
| O8 | C25 | 1.429123 |
| O8 | C22 | 1.308977 |
| N9 | C18 | 1.367245 |
| N9 | H27 | 1.027364 |
| N10 | C18 | 1.381395 |
| N10 | C20 | 1.367659 |
| N10 | H38 | 1.012385 |
| N11 | C21 | 1.330005 |
| N11 | C20 | 1.322022 |
| N12 | C20 | 1.325537 |
| N12 | C22 | 1.322596 |
| N13 | C21 | 1.325097 |
| N13 | C22 | 1.323409 |
| C14 | C16 | 1.412666 |
| C14 | C15 | 1.374883 |
| C15 | C19 | 1.469356 |
| C16 | C17 | 1.362204 |
| C16 | H26 | 1.078741 |
| C17 | H28 | 1.079507 |
| C21 | C23 | 1.486545 |
| C23 | H31 | 1.092477 |
| C23 | H30 | 1.088230 |
| C23 | H29 | 1.087295 |
| C24 | H33 | 1.089397 |
| C24 | H34 | 1.089315 |
| C24 | H32 | 1.085723 |
| C25 | H37 | 1.090065 |
| C25 | H36 | 1.089396 |
| C25 | H35 | 1.086325 |
Solvation input
| CPCM Dielectric | -0.04099777Eh |
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 | -1986.80459876 | Eh |
| Nuclear Repulsion | 2733.94250001 | Eh |
| Electronic Energy | -4720.74709876 | Eh |
| One Electron Energy | -8165.29985849 | Eh |
| Two Electron Energy | 3444.55275973 | Eh |
| Potential Energy | -3967.41181156 | Eh |
| Kinetic Energy | 1980.60721281 | Eh |
| Virial Ratio | 2.00312903 | |
| Dispersion correction | -0.020671403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.21256 | -14.81449 | 0.39806 |
| y | 7.49927 | -4.62122 | 2.87804 |
| z | -4.53816 | 4.60169 | 0.06353 |
| μ [Debye] | 7.38681 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80459876 | Eh |
| Final Single Point Energy | -1986.82527016 | |
| CPCM Dielectric | -0.04099777 | Eh |
| Nuclear Repulsion | 2733.94250001 | Eh |
| Dispersion correction | -0.020671403 | Eh |
Report data
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