GENERAL INFO
| Title: | pyrazosulfuron_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426486 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.763786 |
| S1 | N10 | 1.651678 |
| S1 | O2 | 1.445247 |
| S1 | O3 | 1.443830 |
| O4 | C21 | 1.439137 |
| O4 | C19 | 1.317504 |
| O5 | C19 | 1.207603 |
| O6 | C20 | 1.211757 |
| O7 | C27 | 1.425556 |
| O7 | C24 | 1.320165 |
| O8 | C28 | 1.425737 |
| O8 | C25 | 1.318394 |
| N9 | C18 | 1.453671 |
| N9 | C15 | 1.347525 |
| N9 | N11 | 1.323737 |
| N10 | C20 | 1.369537 |
| N10 | H30 | 1.030349 |
| N11 | C17 | 1.314700 |
| N12 | C22 | 1.379287 |
| N12 | C20 | 1.373386 |
| N12 | H46 | 1.011970 |
| N13 | C24 | 1.330389 |
| N13 | C22 | 1.322993 |
| N14 | C25 | 1.325892 |
| N14 | C22 | 1.318970 |
| C15 | C16 | 1.389724 |
| C16 | C19 | 1.467573 |
| C16 | C17 | 1.398764 |
| C17 | H29 | 1.078449 |
| C18 | H32 | 1.086171 |
| C18 | H31 | 1.084995 |
| C18 | H33 | 1.084643 |
| C21 | C23 | 1.510149 |
| C21 | H34 | 1.090504 |
| C21 | H35 | 1.087890 |
| C23 | H36 | 1.090589 |
| C23 | H38 | 1.089948 |
| C23 | H37 | 1.089175 |
| C24 | C26 | 1.383722 |
| C25 | C26 | 1.391206 |
| C26 | H39 | 1.080190 |
| C27 | H41 | 1.091183 |
| C27 | H40 | 1.090305 |
| C27 | H42 | 1.086574 |
| C28 | H45 | 1.090036 |
| C28 | H43 | 1.089947 |
| C28 | H44 | 1.086790 |
Solvation input
| CPCM Dielectric | -0.03748988Eh |
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 | -1797.79884477 | Eh |
| Nuclear Repulsion | 3154.65284948 | Eh |
| Electronic Energy | -4952.45169425 | Eh |
| One Electron Energy | -8737.00468085 | Eh |
| Two Electron Energy | 3784.55298660 | Eh |
| Potential Energy | -3589.17066667 | Eh |
| Kinetic Energy | 1791.37182190 | Eh |
| Virial Ratio | 2.00358777 | |
| Dispersion correction | -0.029239942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.08067 | 9.80897 | -3.27169 |
| y | 6.30093 | -6.15641 | 0.14452 |
| z | -6.71336 | 6.32275 | -0.39060 |
| μ [Debye] | 8.38309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79884477 | Eh |
| Final Single Point Energy | -1797.82808471 | |
| CPCM Dielectric | -0.03748988 | Eh |
| Nuclear Repulsion | 3154.65284948 | Eh |
| Dispersion correction | -0.029239942 | Eh |
Report data
This HTML file
