GENERAL INFO
| Title: | orthosulfamuron_CONF439_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425865 |
| 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 | 1.661558 |
| S1 | N8 | 1.636961 |
| S1 | O3 | 1.446017 |
| S1 | O2 | 1.443251 |
| O4 | C16 | 1.232493 |
| O5 | C23 | 1.211830 |
| O6 | C28 | 1.424756 |
| O6 | C25 | 1.319776 |
| O7 | C29 | 1.425490 |
| O7 | C26 | 1.319402 |
| N8 | C14 | 1.406704 |
| N8 | H30 | 1.018487 |
| N9 | C21 | 1.449059 |
| N9 | C22 | 1.449051 |
| N9 | C16 | 1.340545 |
| N10 | C23 | 1.368405 |
| N10 | H35 | 1.030904 |
| N11 | C24 | 1.378862 |
| N11 | C23 | 1.376859 |
| N11 | H49 | 1.011464 |
| N12 | C25 | 1.325693 |
| N12 | C24 | 1.319537 |
| N13 | C26 | 1.329361 |
| N13 | C24 | 1.322377 |
| C14 | C15 | 1.402717 |
| C14 | C17 | 1.391053 |
| C15 | C16 | 1.494994 |
| C15 | C18 | 1.392165 |
| C17 | C19 | 1.385125 |
| C17 | H31 | 1.080721 |
| C18 | C20 | 1.384398 |
| C18 | H32 | 1.082507 |
| C19 | C20 | 1.386545 |
| C19 | H33 | 1.081922 |
| C20 | H34 | 1.081507 |
| C21 | H38 | 1.092335 |
| C21 | H36 | 1.088563 |
| C21 | H37 | 1.086053 |
| C22 | H39 | 1.091169 |
| C22 | H40 | 1.090992 |
| C22 | H41 | 1.084433 |
| C25 | C27 | 1.390593 |
| C26 | C27 | 1.384256 |
| C27 | H42 | 1.080159 |
| C28 | H44 | 1.090039 |
| C28 | H43 | 1.090039 |
| C28 | H45 | 1.086869 |
| C29 | H48 | 1.090684 |
| C29 | H47 | 1.090553 |
| C29 | H46 | 1.086732 |
Solvation input
| CPCM Dielectric | -0.04407429Eh |
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 | -1800.02568522 | Eh |
| Nuclear Repulsion | 3197.46238834 | Eh |
| Electronic Energy | -4997.48807356 | Eh |
| One Electron Energy | -8823.81740445 | Eh |
| Two Electron Energy | 3826.32933089 | Eh |
| Potential Energy | -3593.41656150 | Eh |
| Kinetic Energy | 1793.39087628 | Eh |
| Virial Ratio | 2.00369959 | |
| Dispersion correction | -0.028468923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.78268 | -0.46799 | -3.25067 |
| y | -5.60869 | 3.32536 | -2.28333 |
| z | -18.58423 | 15.40975 | -3.17448 |
| μ [Debye] | 12.92518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02568522 | Eh |
| Final Single Point Energy | -1800.05415414 | |
| CPCM Dielectric | -0.04407429 | Eh |
| Nuclear Repulsion | 3197.46238834 | Eh |
| Dispersion correction | -0.028468923 | Eh |
Report data
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