GENERAL INFO
| Title: | cyclosulfamuron_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428145 |
| 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 | 1.668321 |
| S1 | N8 | 1.640291 |
| S1 | O3 | 1.444702 |
| S1 | O4 | 1.442367 |
| O2 | C16 | 1.221825 |
| O5 | C23 | 1.211579 |
| O6 | C28 | 1.426490 |
| O6 | C25 | 1.319536 |
| O7 | C29 | 1.425061 |
| O7 | C26 | 1.320187 |
| N8 | C18 | 1.411990 |
| N8 | H37 | 1.019925 |
| N9 | C23 | 1.368684 |
| N9 | H48 | 1.030581 |
| N10 | C24 | 1.378340 |
| N10 | C23 | 1.376633 |
| N10 | H40 | 1.011724 |
| N11 | C25 | 1.329158 |
| N11 | C24 | 1.322273 |
| N12 | C26 | 1.325546 |
| N12 | C24 | 1.319523 |
| C13 | C14 | 1.518327 |
| C13 | C15 | 1.505667 |
| C13 | C16 | 1.477412 |
| C13 | H30 | 1.081093 |
| C14 | C15 | 1.478728 |
| C14 | H31 | 1.082783 |
| C14 | H32 | 1.081768 |
| C15 | H34 | 1.082181 |
| C15 | H33 | 1.081912 |
| C16 | C17 | 1.486365 |
| C17 | C18 | 1.404548 |
| C17 | C19 | 1.393663 |
| C18 | C20 | 1.388336 |
| C19 | C21 | 1.384239 |
| C19 | H35 | 1.081816 |
| C20 | C22 | 1.385554 |
| C20 | H36 | 1.080695 |
| C21 | C22 | 1.386288 |
| C21 | H38 | 1.081509 |
| C22 | H39 | 1.082058 |
| C25 | C27 | 1.384467 |
| C26 | C27 | 1.390567 |
| C27 | H41 | 1.080234 |
| C28 | H42 | 1.091079 |
| C28 | H44 | 1.090920 |
| C28 | H43 | 1.086792 |
| C29 | H47 | 1.090256 |
| C29 | H45 | 1.090015 |
| C29 | H46 | 1.086965 |
Solvation input
| CPCM Dielectric | -0.03915954Eh |
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 | -1782.73458872 | Eh |
| Nuclear Repulsion | 3106.19303705 | Eh |
| Electronic Energy | -4888.92762577 | Eh |
| One Electron Energy | -8618.35684330 | Eh |
| Two Electron Energy | 3729.42921753 | Eh |
| Potential Energy | -3558.88570971 | Eh |
| Kinetic Energy | 1776.15112100 | Eh |
| Virial Ratio | 2.00370659 | |
| Dispersion correction | -0.026183267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.78167 | 2.54810 | 0.76642 |
| y | -15.73456 | 12.99007 | -2.74448 |
| z | 3.69264 | -3.00459 | 0.68805 |
| μ [Debye] | 7.45098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73458872 | Eh |
| Final Single Point Energy | -1782.76077198 | |
| CPCM Dielectric | -0.03915954 | Eh |
| Nuclear Repulsion | 3106.19303705 | Eh |
| Dispersion correction | -0.026183267 | Eh |
Report data
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