GENERAL INFO
| Title: | cyclosulfamuron_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428154 |
| 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 | 1.672978 |
| S1 | N8 | 1.640067 |
| S1 | O4 | 1.444357 |
| S1 | O3 | 1.441280 |
| O2 | C16 | 1.221383 |
| O5 | C23 | 1.211701 |
| O6 | C28 | 1.425249 |
| O6 | C25 | 1.319478 |
| O7 | C29 | 1.424567 |
| O7 | C26 | 1.320066 |
| N8 | C18 | 1.414496 |
| N8 | H37 | 1.018305 |
| N9 | C23 | 1.366784 |
| N9 | H48 | 1.028295 |
| N10 | C24 | 1.377770 |
| N10 | C23 | 1.376495 |
| N10 | H40 | 1.011530 |
| N11 | C25 | 1.329635 |
| N11 | C24 | 1.322150 |
| N12 | C26 | 1.324987 |
| N12 | C24 | 1.319978 |
| C13 | C15 | 1.514648 |
| C13 | C14 | 1.510035 |
| C13 | C16 | 1.476779 |
| C13 | H30 | 1.080548 |
| C14 | C15 | 1.477357 |
| C14 | H31 | 1.082413 |
| C14 | H32 | 1.081775 |
| C15 | H34 | 1.082629 |
| C15 | H33 | 1.081897 |
| C16 | C17 | 1.486288 |
| C17 | C18 | 1.404114 |
| C17 | C19 | 1.393122 |
| C18 | C20 | 1.387380 |
| C19 | C21 | 1.384794 |
| C19 | H35 | 1.081886 |
| C20 | C22 | 1.386042 |
| C20 | H36 | 1.080899 |
| C21 | C22 | 1.385961 |
| C21 | H38 | 1.081560 |
| C22 | H39 | 1.081889 |
| C25 | C27 | 1.384754 |
| C26 | C27 | 1.390227 |
| C27 | H41 | 1.080220 |
| C28 | H42 | 1.090748 |
| C28 | H43 | 1.090601 |
| C28 | H44 | 1.086850 |
| C29 | H45 | 1.090184 |
| C29 | H47 | 1.090175 |
| C29 | H46 | 1.086958 |
Solvation input
| CPCM Dielectric | -0.03946439Eh |
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 | -1782.73418303 | Eh |
| Nuclear Repulsion | 3125.84423869 | Eh |
| Electronic Energy | -4908.57842172 | Eh |
| One Electron Energy | -8657.56623574 | Eh |
| Two Electron Energy | 3748.98781402 | Eh |
| Potential Energy | -3558.89064626 | Eh |
| Kinetic Energy | 1776.15646324 | Eh |
| Virial Ratio | 2.00370334 | |
| Dispersion correction | -0.026900518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.17871 | -1.24241 | 0.93630 |
| y | -16.22830 | 13.41641 | -2.81188 |
| z | -1.11250 | 1.59034 | 0.47784 |
| μ [Debye] | 7.63035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73418303 | Eh |
| Final Single Point Energy | -1782.76108355 | |
| CPCM Dielectric | -0.03946439 | Eh |
| Nuclear Repulsion | 3125.84423869 | Eh |
| Dispersion correction | -0.026900518 | Eh |
Report data
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