GENERAL INFO
| Title: | cyclosulfamuron_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428174 |
| 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 | 1.661910 |
| S1 | N8 | 1.629365 |
| S1 | O4 | 1.446109 |
| S1 | O3 | 1.442268 |
| O2 | C16 | 1.227197 |
| O5 | C23 | 1.210638 |
| O6 | C28 | 1.425235 |
| O6 | C25 | 1.319549 |
| O7 | C29 | 1.424926 |
| O7 | C26 | 1.319705 |
| N8 | C18 | 1.391020 |
| N8 | H37 | 1.028962 |
| N9 | C23 | 1.372000 |
| N9 | H48 | 1.030939 |
| N10 | C24 | 1.378288 |
| N10 | C23 | 1.376009 |
| N10 | H40 | 1.011760 |
| N11 | C25 | 1.329558 |
| N11 | C24 | 1.322493 |
| N12 | C26 | 1.325404 |
| N12 | C24 | 1.319472 |
| C13 | C15 | 1.517480 |
| C13 | C14 | 1.507788 |
| C13 | C16 | 1.478217 |
| C13 | H30 | 1.079345 |
| C14 | C15 | 1.477625 |
| C14 | H32 | 1.081998 |
| C14 | H31 | 1.081897 |
| C15 | H34 | 1.082491 |
| C15 | H33 | 1.081851 |
| C16 | C17 | 1.483158 |
| C17 | C18 | 1.416742 |
| C17 | C19 | 1.397817 |
| C18 | C20 | 1.394063 |
| C19 | C21 | 1.380257 |
| C19 | H35 | 1.080017 |
| C20 | C22 | 1.383234 |
| C20 | H36 | 1.079372 |
| C21 | C22 | 1.386496 |
| C21 | H38 | 1.081015 |
| C22 | H39 | 1.081998 |
| C25 | C27 | 1.384269 |
| C26 | C27 | 1.390673 |
| C27 | H41 | 1.080248 |
| C28 | H44 | 1.090865 |
| C28 | H43 | 1.090646 |
| C28 | H42 | 1.086745 |
| C29 | H46 | 1.090126 |
| C29 | H47 | 1.090115 |
| C29 | H45 | 1.086899 |
Solvation input
| CPCM Dielectric | -0.04181349Eh |
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 | -1782.73815641 | Eh |
| Nuclear Repulsion | 3040.45581580 | Eh |
| Electronic Energy | -4823.19397221 | Eh |
| One Electron Energy | -8486.34915225 | Eh |
| Two Electron Energy | 3663.15518004 | Eh |
| Potential Energy | -3558.89081937 | Eh |
| Kinetic Energy | 1776.15266295 | Eh |
| Virial Ratio | 2.00370773 | |
| Dispersion correction | -0.024370176 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.48027 | 4.73439 | 2.25412 |
| y | -11.88184 | 10.12420 | -1.75764 |
| z | -9.50122 | 7.05359 | -2.44763 |
| μ [Debye] | 9.56514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73815641 | Eh |
| Final Single Point Energy | -1782.76252659 | |
| CPCM Dielectric | -0.04181349 | Eh |
| Nuclear Repulsion | 3040.4558158 | Eh |
| Dispersion correction | -0.024370176 | Eh |
Report data
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