GENERAL INFO
| Title: | cyclosulfamuron_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428180 |
| 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 | 1.663049 |
| S1 | N8 | 1.632240 |
| S1 | O3 | 1.446035 |
| S1 | O4 | 1.442435 |
| O2 | C16 | 1.226883 |
| O5 | C23 | 1.210624 |
| O6 | C28 | 1.425141 |
| O6 | C25 | 1.319526 |
| O7 | C29 | 1.424961 |
| O7 | C26 | 1.319832 |
| N8 | C18 | 1.392564 |
| N8 | H37 | 1.029772 |
| N9 | C23 | 1.371473 |
| N9 | H48 | 1.030839 |
| N10 | C24 | 1.377953 |
| N10 | C23 | 1.376296 |
| N10 | H40 | 1.011697 |
| N11 | C25 | 1.329382 |
| N11 | C24 | 1.322579 |
| N12 | C26 | 1.325332 |
| N12 | C24 | 1.319447 |
| C13 | C14 | 1.517542 |
| C13 | C15 | 1.506469 |
| C13 | C16 | 1.478481 |
| C13 | H30 | 1.079291 |
| C14 | C15 | 1.478087 |
| C14 | H31 | 1.082524 |
| C14 | H32 | 1.081789 |
| C15 | H34 | 1.081924 |
| C15 | H33 | 1.081913 |
| C16 | C17 | 1.483787 |
| C17 | C18 | 1.416276 |
| C17 | C19 | 1.398152 |
| C18 | C20 | 1.393950 |
| C19 | C21 | 1.380182 |
| C19 | H35 | 1.079937 |
| C20 | C22 | 1.382970 |
| C20 | H36 | 1.079539 |
| C21 | C22 | 1.386758 |
| C21 | H38 | 1.081021 |
| C22 | H39 | 1.082008 |
| C25 | C27 | 1.384431 |
| C26 | C27 | 1.390556 |
| C27 | H41 | 1.080185 |
| C28 | H44 | 1.090763 |
| C28 | H42 | 1.090732 |
| C28 | H43 | 1.086798 |
| C29 | H46 | 1.090122 |
| C29 | H45 | 1.090100 |
| C29 | H47 | 1.086905 |
Solvation input
| CPCM Dielectric | -0.04148196Eh |
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 | -1782.73756420 | Eh |
| Nuclear Repulsion | 3053.80582545 | Eh |
| Electronic Energy | -4836.54338965 | Eh |
| One Electron Energy | -8513.07584405 | Eh |
| Two Electron Energy | 3676.53245440 | Eh |
| Potential Energy | -3558.89239456 | Eh |
| Kinetic Energy | 1776.15483036 | Eh |
| Virial Ratio | 2.00370617 | |
| Dispersion correction | -0.024629351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.68901 | 7.32754 | 0.63853 |
| y | -10.58676 | 9.42868 | -1.15808 |
| z | 9.70790 | -6.02141 | 3.68649 |
| μ [Debye] | 9.95499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.7375642 | Eh |
| Final Single Point Energy | -1782.76219355 | |
| CPCM Dielectric | -0.04148196 | Eh |
| Nuclear Repulsion | 3053.80582545 | Eh |
| Dispersion correction | -0.024629351 | Eh |
Report data
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