GENERAL INFO
| Title: | orthosulfamuron_CONF436_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425868 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N10 | 1.663320 |
| S1 | N8 | 1.637406 |
| S1 | O3 | 1.445485 |
| S1 | O2 | 1.442925 |
| O4 | C16 | 1.231740 |
| O5 | C23 | 1.212248 |
| O6 | C28 | 1.424839 |
| O6 | C25 | 1.319755 |
| O7 | C29 | 1.425361 |
| O7 | C26 | 1.319461 |
| N8 | C14 | 1.409633 |
| N8 | H30 | 1.018238 |
| N9 | C21 | 1.449153 |
| N9 | C22 | 1.448842 |
| N9 | C16 | 1.340056 |
| N10 | C23 | 1.368031 |
| N10 | H35 | 1.029970 |
| N11 | C24 | 1.378843 |
| N11 | C23 | 1.376382 |
| N11 | H49 | 1.011486 |
| N12 | C25 | 1.325573 |
| N12 | C24 | 1.319538 |
| N13 | C26 | 1.329422 |
| N13 | C24 | 1.322262 |
| C14 | C15 | 1.402229 |
| C14 | C17 | 1.390606 |
| C15 | C16 | 1.495727 |
| C15 | C18 | 1.391931 |
| C17 | C19 | 1.385311 |
| C17 | H31 | 1.080553 |
| C18 | C20 | 1.384684 |
| C18 | H32 | 1.082647 |
| C19 | C20 | 1.386441 |
| C19 | H33 | 1.081862 |
| C20 | H34 | 1.081521 |
| C21 | H37 | 1.092824 |
| C21 | H38 | 1.088732 |
| C21 | H36 | 1.086902 |
| C22 | H40 | 1.091348 |
| C22 | H41 | 1.091042 |
| C22 | H39 | 1.084824 |
| C25 | C27 | 1.390546 |
| C26 | C27 | 1.384362 |
| C27 | H42 | 1.080240 |
| C28 | H44 | 1.090105 |
| C28 | H45 | 1.090085 |
| C28 | H43 | 1.086906 |
| C29 | H47 | 1.090754 |
| C29 | H46 | 1.090719 |
| C29 | H48 | 1.086738 |
Solvation input
| CPCM Dielectric | -0.04478072Eh |
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 | -1800.02625114 | Eh |
| Nuclear Repulsion | 3205.89551400 | Eh |
| Electronic Energy | -5005.92176513 | Eh |
| One Electron Energy | -8840.59855555 | Eh |
| Two Electron Energy | 3834.67679041 | Eh |
| Potential Energy | -3593.41392822 | Eh |
| Kinetic Energy | 1793.38767708 | Eh |
| Virial Ratio | 2.00370169 | |
| Dispersion correction | -0.028808571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.90454 | 0.61233 | -3.29221 |
| y | -6.61755 | 4.06659 | -2.55096 |
| z | -18.00893 | 15.02796 | -2.98098 |
| μ [Debye] | 13.01844 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02625114 | Eh |
| Final Single Point Energy | -1800.05505971 | |
| CPCM Dielectric | -0.04478072 | Eh |
| Nuclear Repulsion | 3205.895514 | Eh |
| Dispersion correction | -0.028808571 | Eh |
Report data
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