GENERAL INFO
| Title: | cyclosulfamuron_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428141 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.669957 |
| S1 | N8 | 1.638417 |
| S1 | O3 | 1.444743 |
| S1 | O4 | 1.442313 |
| O2 | C16 | 1.223144 |
| O5 | C23 | 1.211356 |
| O6 | C28 | 1.425482 |
| O6 | C25 | 1.319550 |
| O7 | C29 | 1.424789 |
| O7 | C26 | 1.320088 |
| N8 | C18 | 1.409747 |
| N8 | H37 | 1.021838 |
| N9 | C23 | 1.368736 |
| N9 | H48 | 1.029558 |
| N10 | C24 | 1.377978 |
| N10 | C23 | 1.376376 |
| N10 | H40 | 1.011557 |
| N11 | C25 | 1.329285 |
| N11 | C24 | 1.322266 |
| N12 | C26 | 1.325277 |
| N12 | C24 | 1.319905 |
| C13 | C14 | 1.518410 |
| C13 | C15 | 1.504864 |
| C13 | C16 | 1.478088 |
| C13 | H30 | 1.080815 |
| C14 | C15 | 1.478406 |
| C14 | H31 | 1.082622 |
| C14 | H32 | 1.081905 |
| C15 | H34 | 1.082028 |
| C15 | H33 | 1.081866 |
| C16 | C17 | 1.484456 |
| C17 | C18 | 1.406741 |
| C17 | C19 | 1.395390 |
| C18 | C20 | 1.388966 |
| C19 | C21 | 1.382716 |
| C19 | H35 | 1.081365 |
| C20 | C22 | 1.384776 |
| C20 | H36 | 1.079790 |
| C21 | C22 | 1.386516 |
| C21 | H38 | 1.081396 |
| C22 | H39 | 1.081966 |
| C25 | C27 | 1.384550 |
| C26 | C27 | 1.390371 |
| C27 | H41 | 1.080251 |
| C28 | H43 | 1.090781 |
| C28 | H42 | 1.090546 |
| C28 | H44 | 1.086793 |
| C29 | H47 | 1.090145 |
| C29 | H45 | 1.090063 |
| C29 | H46 | 1.086947 |
Solvation input
| CPCM Dielectric | -0.03905585Eh |
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 | -1782.73472497 | Eh |
| Nuclear Repulsion | 3086.81993742 | Eh |
| Electronic Energy | -4869.55466239 | Eh |
| One Electron Energy | -8579.60469776 | Eh |
| Two Electron Energy | 3710.05003538 | Eh |
| Potential Energy | -3558.89220871 | Eh |
| Kinetic Energy | 1776.15748374 | Eh |
| Virial Ratio | 2.00370307 | |
| Dispersion correction | -0.025394594 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.75518 | 3.50284 | 0.74765 |
| y | -15.98028 | 13.10995 | -2.87034 |
| z | 3.81132 | -3.20420 | 0.60712 |
| μ [Debye] | 7.69557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73472497 | Eh |
| Final Single Point Energy | -1782.76011956 | |
| CPCM Dielectric | -0.03905585 | Eh |
| Nuclear Repulsion | 3086.81993742 | Eh |
| Dispersion correction | -0.025394594 | Eh |
Report data
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