GENERAL INFO
| Title: | thifensulfuron_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426095 |
| 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 | 1.768896 |
| S1 | N9 | 1.662306 |
| S1 | O3 | 1.445949 |
| S1 | O4 | 1.445302 |
| S2 | C15 | 1.711647 |
| S2 | C17 | 1.699971 |
| O5 | C24 | 1.429945 |
| O5 | C19 | 1.320161 |
| O6 | C18 | 1.209257 |
| O7 | C19 | 1.203393 |
| O8 | C25 | 1.428568 |
| O8 | C22 | 1.308858 |
| N9 | C18 | 1.368098 |
| N9 | H27 | 1.027465 |
| N10 | C18 | 1.381546 |
| N10 | C20 | 1.368188 |
| N10 | H38 | 1.012429 |
| N11 | C21 | 1.330155 |
| N11 | C20 | 1.322227 |
| N12 | C20 | 1.325554 |
| N12 | C22 | 1.322701 |
| N13 | C21 | 1.324958 |
| N13 | C22 | 1.323770 |
| C14 | C16 | 1.412599 |
| C14 | C15 | 1.374909 |
| C15 | C19 | 1.469288 |
| C16 | C17 | 1.362212 |
| C16 | H26 | 1.078735 |
| C17 | H28 | 1.079546 |
| C21 | C23 | 1.486762 |
| C23 | H29 | 1.092597 |
| C23 | H31 | 1.088223 |
| C23 | H30 | 1.087345 |
| C24 | H34 | 1.090041 |
| C24 | H32 | 1.089813 |
| C24 | H33 | 1.085841 |
| C25 | H35 | 1.090068 |
| C25 | H37 | 1.089555 |
| C25 | H36 | 1.086316 |
Solvation input
| CPCM Dielectric | -0.04047000Eh |
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 | -1986.80330862 | Eh |
| Nuclear Repulsion | 2748.89827457 | Eh |
| Electronic Energy | -4735.70158319 | Eh |
| One Electron Energy | -8195.10306091 | Eh |
| Two Electron Energy | 3459.40147772 | Eh |
| Potential Energy | -3967.40454892 | Eh |
| Kinetic Energy | 1980.60124030 | Eh |
| Virial Ratio | 2.00313141 | |
| Dispersion correction | -0.021072886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.59302 | -15.04355 | 0.54947 |
| y | 7.27714 | -4.38041 | 2.89673 |
| z | -4.87536 | 4.69712 | -0.17824 |
| μ [Debye] | 7.50788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80330862 | Eh |
| Final Single Point Energy | -1986.8243815 | |
| CPCM Dielectric | -0.04047 | Eh |
| Nuclear Repulsion | 2748.89827457 | Eh |
| Dispersion correction | -0.021072886 | Eh |
Report data
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