GENERAL INFO
| Title: | thifensulfuron_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426098 |
| 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 | 1.768808 |
| S1 | N9 | 1.661313 |
| S1 | O3 | 1.446159 |
| S1 | O4 | 1.445628 |
| S2 | C15 | 1.711003 |
| S2 | C17 | 1.699479 |
| O5 | C24 | 1.430619 |
| O5 | C19 | 1.319593 |
| O6 | C18 | 1.208976 |
| O7 | C19 | 1.202966 |
| O8 | C25 | 1.428926 |
| O8 | C22 | 1.308629 |
| N9 | C18 | 1.369071 |
| N9 | H27 | 1.027997 |
| N10 | C18 | 1.382157 |
| N10 | C20 | 1.368286 |
| N10 | H38 | 1.012475 |
| N11 | C21 | 1.330130 |
| N11 | C20 | 1.322446 |
| N12 | C20 | 1.325262 |
| N12 | C22 | 1.322567 |
| N13 | C21 | 1.325322 |
| N13 | C22 | 1.323284 |
| C14 | C16 | 1.412674 |
| C14 | C15 | 1.375046 |
| C15 | C19 | 1.469388 |
| C16 | C17 | 1.361938 |
| C16 | H26 | 1.078692 |
| C17 | H28 | 1.079734 |
| C21 | C23 | 1.486731 |
| C23 | H29 | 1.092556 |
| C23 | H31 | 1.087868 |
| C23 | H30 | 1.087706 |
| C24 | H33 | 1.090077 |
| C24 | H34 | 1.089414 |
| C24 | H32 | 1.085456 |
| C25 | H35 | 1.089960 |
| C25 | H37 | 1.089622 |
| C25 | H36 | 1.086350 |
Solvation input
| CPCM Dielectric | -0.04025683Eh |
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 | -1986.80285745 | Eh |
| Nuclear Repulsion | 2753.82167845 | Eh |
| Electronic Energy | -4740.62453590 | Eh |
| One Electron Energy | -8204.95789616 | Eh |
| Two Electron Energy | 3464.33336026 | Eh |
| Potential Energy | -3967.41080437 | Eh |
| Kinetic Energy | 1980.60794692 | Eh |
| Virial Ratio | 2.00312778 | |
| Dispersion correction | -0.021229367 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.63267 | -15.05149 | 0.58118 |
| y | 7.30878 | -4.41283 | 2.89595 |
| z | -4.85239 | 4.65666 | -0.19573 |
| μ [Debye] | 7.52415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80285745 | Eh |
| Final Single Point Energy | -1986.82408682 | |
| CPCM Dielectric | -0.04025683 | Eh |
| Nuclear Repulsion | 2753.82167845 | Eh |
| Dispersion correction | -0.021229367 | Eh |
Report data
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