GENERAL INFO
| Title: | orthosulfamuron_CONF415_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425877 |
| 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 | 1.670029 |
| S1 | N8 | 1.635540 |
| S1 | O2 | 1.444868 |
| S1 | O3 | 1.440876 |
| O4 | C16 | 1.232695 |
| O5 | C23 | 1.211439 |
| O6 | C28 | 1.425514 |
| O6 | C25 | 1.319441 |
| O7 | C29 | 1.424783 |
| O7 | C26 | 1.319964 |
| N8 | C14 | 1.414362 |
| N8 | H30 | 1.018956 |
| N9 | C21 | 1.449670 |
| N9 | C22 | 1.449623 |
| N9 | C16 | 1.341085 |
| N10 | C23 | 1.365575 |
| N10 | H35 | 1.029053 |
| N11 | C24 | 1.377832 |
| N11 | C23 | 1.377543 |
| N11 | H49 | 1.011421 |
| N12 | C25 | 1.329394 |
| N12 | C24 | 1.322100 |
| N13 | C26 | 1.325308 |
| N13 | C24 | 1.319815 |
| C14 | C15 | 1.400113 |
| C14 | C17 | 1.388485 |
| C15 | C16 | 1.494683 |
| C15 | C18 | 1.391521 |
| C17 | C19 | 1.385431 |
| C17 | H31 | 1.080633 |
| C18 | C20 | 1.385123 |
| C18 | H32 | 1.082493 |
| C19 | C20 | 1.386607 |
| C19 | H33 | 1.081923 |
| C20 | H34 | 1.081652 |
| C21 | H37 | 1.092906 |
| C21 | H38 | 1.089122 |
| C21 | H36 | 1.086237 |
| C22 | H41 | 1.091324 |
| C22 | H39 | 1.091305 |
| C22 | H40 | 1.083438 |
| C25 | C27 | 1.384544 |
| C26 | C27 | 1.390494 |
| C27 | H42 | 1.080220 |
| C28 | H43 | 1.090669 |
| C28 | H44 | 1.090665 |
| C28 | H45 | 1.086758 |
| C29 | H46 | 1.090155 |
| C29 | H48 | 1.090130 |
| C29 | H47 | 1.086900 |
Solvation input
| CPCM Dielectric | -0.04322896Eh |
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 | -1800.02306632 | Eh |
| Nuclear Repulsion | 3195.69687661 | Eh |
| Electronic Energy | -4995.71994293 | Eh |
| One Electron Energy | -8820.76205931 | Eh |
| Two Electron Energy | 3825.04211639 | Eh |
| Potential Energy | -3593.41614389 | Eh |
| Kinetic Energy | 1793.39307757 | Eh |
| Virial Ratio | 2.00369690 | |
| Dispersion correction | -0.028520556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.27178 | -3.32813 | -1.05635 |
| y | 11.84846 | -9.73401 | 2.11444 |
| z | -15.03434 | 11.95088 | -3.08346 |
| μ [Debye] | 9.87529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02306632 | Eh |
| Final Single Point Energy | -1800.05158688 | |
| CPCM Dielectric | -0.04322896 | Eh |
| Nuclear Repulsion | 3195.69687661 | Eh |
| Dispersion correction | -0.028520556 | Eh |
Report data
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