GENERAL INFO
| Title: | cyclosulfamuron_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428168 |
| 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 | 1.670231 |
| S1 | N8 | 1.654433 |
| S1 | O4 | 1.443055 |
| S1 | O3 | 1.438384 |
| O2 | C16 | 1.220072 |
| O5 | C23 | 1.207958 |
| O6 | C28 | 1.425007 |
| O6 | C25 | 1.319921 |
| O7 | C29 | 1.424958 |
| O7 | C26 | 1.319337 |
| N8 | C18 | 1.419470 |
| N8 | H37 | 1.019037 |
| N9 | C23 | 1.376706 |
| N9 | H48 | 1.030478 |
| N10 | C23 | 1.380698 |
| N10 | C24 | 1.377677 |
| N10 | H40 | 1.011855 |
| N11 | C25 | 1.324465 |
| N11 | C24 | 1.319864 |
| N12 | C26 | 1.329863 |
| N12 | C24 | 1.323022 |
| C13 | C14 | 1.521461 |
| C13 | C15 | 1.501962 |
| C13 | C16 | 1.479241 |
| C13 | H30 | 1.081423 |
| C14 | C15 | 1.478732 |
| C14 | H31 | 1.082594 |
| C14 | H32 | 1.081890 |
| C15 | H34 | 1.081875 |
| C15 | H33 | 1.081390 |
| C16 | C17 | 1.489414 |
| C17 | C18 | 1.408318 |
| C17 | C19 | 1.396655 |
| C18 | C20 | 1.389034 |
| C19 | C21 | 1.383765 |
| C19 | H35 | 1.081023 |
| C20 | C22 | 1.385161 |
| C20 | H36 | 1.081024 |
| C21 | C22 | 1.386278 |
| C21 | H38 | 1.081404 |
| C22 | H39 | 1.081990 |
| C25 | C27 | 1.391636 |
| C26 | C27 | 1.384618 |
| C27 | H41 | 1.080083 |
| C28 | H43 | 1.090197 |
| C28 | H44 | 1.090058 |
| C28 | H42 | 1.086857 |
| C29 | H45 | 1.090925 |
| C29 | H46 | 1.089161 |
| C29 | H47 | 1.086654 |
Solvation input
| CPCM Dielectric | -0.04474714Eh |
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 | -1782.72831181 | Eh |
| Nuclear Repulsion | 3337.03587607 | Eh |
| Electronic Energy | -5119.76418788 | Eh |
| One Electron Energy | -9078.27111748 | Eh |
| Two Electron Energy | 3958.50692960 | Eh |
| Potential Energy | -3558.87895086 | Eh |
| Kinetic Energy | 1776.15063905 | Eh |
| Virial Ratio | 2.00370333 | |
| Dispersion correction | -0.035486375 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.00826 | -9.01704 | 3.99122 |
| y | -18.50482 | 15.14183 | -3.36299 |
| z | -2.20529 | 0.90976 | -1.29553 |
| μ [Debye] | 13.66862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.72831181 | Eh |
| Final Single Point Energy | -1782.76379819 | |
| CPCM Dielectric | -0.04474714 | Eh |
| Nuclear Repulsion | 3337.03587607 | Eh |
| Dispersion correction | -0.035486375 | Eh |
Report data
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