GENERAL INFO
| Title: | cyclosulfamuron_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428164 |
| 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 | 1.661375 |
| S1 | N8 | 1.641035 |
| S1 | O4 | 1.445902 |
| S1 | O3 | 1.442681 |
| O2 | C16 | 1.222846 |
| O5 | C23 | 1.211268 |
| O6 | C28 | 1.425404 |
| O6 | C25 | 1.319612 |
| O7 | C29 | 1.424839 |
| O7 | C26 | 1.319786 |
| N8 | C18 | 1.404181 |
| N8 | H37 | 1.022042 |
| N9 | C23 | 1.369497 |
| N9 | H48 | 1.030065 |
| N10 | C24 | 1.378103 |
| N10 | C23 | 1.376404 |
| N10 | H40 | 1.011706 |
| N11 | C25 | 1.329275 |
| N11 | C24 | 1.322427 |
| N12 | C26 | 1.325523 |
| N12 | C24 | 1.319626 |
| C13 | C14 | 1.513292 |
| C13 | C15 | 1.513021 |
| C13 | C16 | 1.475442 |
| C13 | H30 | 1.080170 |
| C14 | C15 | 1.476217 |
| C14 | H31 | 1.082496 |
| C14 | H32 | 1.081880 |
| C15 | H34 | 1.081887 |
| C15 | H33 | 1.081861 |
| C16 | C17 | 1.486709 |
| C17 | C18 | 1.409496 |
| C17 | C19 | 1.395421 |
| C18 | C20 | 1.390790 |
| C19 | C21 | 1.382890 |
| C19 | H35 | 1.081335 |
| C20 | C22 | 1.384783 |
| C20 | H36 | 1.080675 |
| C21 | C22 | 1.386409 |
| C21 | H38 | 1.081321 |
| C22 | H39 | 1.081930 |
| C25 | C27 | 1.384237 |
| C26 | C27 | 1.390645 |
| C27 | H41 | 1.080225 |
| C28 | H43 | 1.090876 |
| C28 | H42 | 1.090680 |
| C28 | H44 | 1.086810 |
| C29 | H46 | 1.090179 |
| C29 | H47 | 1.090169 |
| C29 | H45 | 1.086922 |
Solvation input
| CPCM Dielectric | -0.04062368Eh |
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 | -1782.73782363 | Eh |
| Nuclear Repulsion | 3128.28527747 | Eh |
| Electronic Energy | -4911.02310109 | Eh |
| One Electron Energy | -8661.81290523 | Eh |
| Two Electron Energy | 3750.78980414 | Eh |
| Potential Energy | -3558.89504378 | Eh |
| Kinetic Energy | 1776.15722015 | Eh |
| Virial Ratio | 2.00370497 | |
| Dispersion correction | -0.026471119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.42685 | -1.04134 | 3.38550 |
| y | -15.44796 | 12.87356 | -2.57440 |
| z | -6.16796 | 4.33121 | -1.83675 |
| μ [Debye] | 11.77564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73782363 | Eh |
| Final Single Point Energy | -1782.76429474 | |
| CPCM Dielectric | -0.04062368 | Eh |
| Nuclear Repulsion | 3128.28527747 | Eh |
| Dispersion correction | -0.026471119 | Eh |
Report data
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