GENERAL INFO
| Title: | orthosulfamuron_CONF444_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425860 |
| 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 | 1.659375 |
| S1 | N8 | 1.638787 |
| S1 | O3 | 1.446331 |
| S1 | O2 | 1.442978 |
| O4 | C16 | 1.232465 |
| O5 | C23 | 1.211904 |
| O6 | C28 | 1.424998 |
| O6 | C25 | 1.319600 |
| O7 | C29 | 1.425413 |
| O7 | C26 | 1.319378 |
| N8 | C14 | 1.407403 |
| N8 | H30 | 1.018005 |
| N9 | C22 | 1.448996 |
| N9 | C21 | 1.448779 |
| N9 | C16 | 1.340585 |
| N10 | C23 | 1.368037 |
| N10 | H35 | 1.030571 |
| N11 | C24 | 1.379122 |
| N11 | C23 | 1.376628 |
| N11 | H49 | 1.011444 |
| N12 | C25 | 1.325802 |
| N12 | C24 | 1.319241 |
| N13 | C26 | 1.329329 |
| N13 | C24 | 1.322301 |
| C14 | C15 | 1.403133 |
| C14 | C17 | 1.390840 |
| C15 | C16 | 1.495253 |
| C15 | C18 | 1.391897 |
| C17 | C19 | 1.385305 |
| C17 | H31 | 1.080957 |
| C18 | C20 | 1.384664 |
| C18 | H32 | 1.082532 |
| C19 | C20 | 1.386200 |
| C19 | H33 | 1.081897 |
| C20 | H34 | 1.081499 |
| C21 | H37 | 1.092715 |
| C21 | H38 | 1.089201 |
| C21 | H36 | 1.085775 |
| C22 | H40 | 1.091296 |
| C22 | H41 | 1.091102 |
| C22 | H39 | 1.084460 |
| C25 | C27 | 1.390593 |
| C26 | C27 | 1.384245 |
| C27 | H42 | 1.080246 |
| C28 | H44 | 1.090098 |
| C28 | H45 | 1.090026 |
| C28 | H43 | 1.086840 |
| C29 | H47 | 1.090818 |
| C29 | H46 | 1.090621 |
| C29 | H48 | 1.086728 |
Solvation input
| CPCM Dielectric | -0.04433460Eh |
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 | -1800.02533062 | Eh |
| Nuclear Repulsion | 3216.75936029 | Eh |
| Electronic Energy | -5016.78469090 | Eh |
| One Electron Energy | -8862.25333918 | Eh |
| Two Electron Energy | 3845.46864828 | Eh |
| Potential Energy | -3593.41654467 | Eh |
| Kinetic Energy | 1793.39121406 | Eh |
| Virial Ratio | 2.00369920 | |
| Dispersion correction | -0.029019405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.56609 | 0.09724 | -3.46885 |
| y | -4.98181 | 2.90228 | -2.07954 |
| z | -19.02740 | 15.72278 | -3.30462 |
| μ [Debye] | 13.27536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1800.02533062 | Eh |
| Final Single Point Energy | -1800.05435002 | |
| CPCM Dielectric | -0.0443346 | Eh |
| Nuclear Repulsion | 3216.75936029 | Eh |
| Dispersion correction | -0.029019405 | Eh |
Report data
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