GENERAL INFO
| Title: | orthosulfamuron_CONF382_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425881 |
| 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 | 1.663405 |
| S1 | N8 | 1.640753 |
| S1 | O2 | 1.444245 |
| S1 | O3 | 1.441836 |
| O4 | C16 | 1.224354 |
| O5 | C23 | 1.213463 |
| O6 | C28 | 1.424934 |
| O6 | C25 | 1.320397 |
| O7 | C29 | 1.425113 |
| O7 | C26 | 1.320262 |
| N8 | C14 | 1.420464 |
| N8 | H30 | 1.014261 |
| N9 | C21 | 1.447369 |
| N9 | C22 | 1.446018 |
| N9 | C16 | 1.341637 |
| N10 | C23 | 1.367458 |
| N10 | H35 | 1.028818 |
| N11 | C24 | 1.375839 |
| N11 | C23 | 1.373983 |
| N11 | H49 | 1.011236 |
| N12 | C25 | 1.324760 |
| N12 | C24 | 1.320112 |
| N13 | C26 | 1.328637 |
| N13 | C24 | 1.322678 |
| C14 | C15 | 1.394140 |
| C14 | C17 | 1.390131 |
| C15 | C16 | 1.500962 |
| C15 | C18 | 1.391016 |
| C17 | C19 | 1.384811 |
| C17 | H31 | 1.081357 |
| C18 | C20 | 1.385207 |
| C18 | H32 | 1.082706 |
| C19 | C20 | 1.387803 |
| C19 | H33 | 1.081765 |
| C20 | H34 | 1.081895 |
| C21 | H37 | 1.091911 |
| C21 | H36 | 1.090255 |
| C21 | H38 | 1.084497 |
| C22 | H41 | 1.092618 |
| C22 | H39 | 1.091283 |
| C22 | H40 | 1.086153 |
| C25 | C27 | 1.390536 |
| C26 | C27 | 1.384561 |
| C27 | H42 | 1.080185 |
| C28 | H43 | 1.090179 |
| C28 | H45 | 1.090084 |
| C28 | H44 | 1.086879 |
| C29 | H47 | 1.090946 |
| C29 | H48 | 1.090636 |
| C29 | H46 | 1.086815 |
Solvation input
| CPCM Dielectric | -0.04354116Eh |
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 | -1800.02076128 | Eh |
| Nuclear Repulsion | 3266.23006216 | Eh |
| Electronic Energy | -5066.25082344 | Eh |
| One Electron Energy | -8962.59238019 | Eh |
| Two Electron Energy | 3896.34155675 | Eh |
| Potential Energy | -3593.41393728 | Eh |
| Kinetic Energy | 1793.39317600 | Eh |
| Virial Ratio | 2.00369556 | |
| Dispersion correction | -0.030829426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.60003 | -1.59509 | 0.00494 |
| y | -11.60308 | 10.03700 | -1.56608 |
| z | -11.32620 | 8.98841 | -2.33779 |
| μ [Debye] | 7.15230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02076128 | Eh |
| Final Single Point Energy | -1800.05159071 | |
| CPCM Dielectric | -0.04354116 | Eh |
| Nuclear Repulsion | 3266.23006216 | Eh |
| Dispersion correction | -0.030829426 | Eh |
Report data
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