GENERAL INFO
| Title: | cyclosulfamuron_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428166 |
| 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 | 1.661325 |
| S1 | N8 | 1.638815 |
| S1 | O3 | 1.446256 |
| S1 | O4 | 1.443317 |
| O2 | C16 | 1.223037 |
| O5 | C23 | 1.211179 |
| O6 | C28 | 1.425184 |
| O6 | C25 | 1.319459 |
| O7 | C29 | 1.424775 |
| O7 | C26 | 1.319707 |
| N8 | C18 | 1.403948 |
| N8 | H37 | 1.022416 |
| N9 | C23 | 1.370326 |
| N9 | H48 | 1.030417 |
| N10 | C24 | 1.377723 |
| N10 | C23 | 1.376198 |
| N10 | H40 | 1.011509 |
| N11 | C25 | 1.329050 |
| N11 | C24 | 1.322284 |
| N12 | C26 | 1.325295 |
| N12 | C24 | 1.319639 |
| C13 | C14 | 1.513245 |
| C13 | C15 | 1.512826 |
| C13 | C16 | 1.475305 |
| C13 | H30 | 1.079974 |
| C14 | C15 | 1.475982 |
| C14 | H31 | 1.081909 |
| C14 | H32 | 1.081814 |
| C15 | H34 | 1.082413 |
| C15 | H33 | 1.081886 |
| C16 | C17 | 1.486413 |
| C17 | C18 | 1.409514 |
| C17 | C19 | 1.395582 |
| C18 | C20 | 1.390949 |
| C19 | C21 | 1.382597 |
| C19 | H35 | 1.081246 |
| C20 | C22 | 1.384606 |
| C20 | H36 | 1.080372 |
| C21 | C22 | 1.386355 |
| C21 | H38 | 1.081247 |
| C22 | H39 | 1.081932 |
| C25 | C27 | 1.384264 |
| C26 | C27 | 1.390629 |
| C27 | H41 | 1.080102 |
| C28 | H43 | 1.090751 |
| C28 | H44 | 1.090632 |
| C28 | H42 | 1.086746 |
| C29 | H47 | 1.090011 |
| C29 | H45 | 1.089960 |
| C29 | H46 | 1.086900 |
Solvation input
| CPCM Dielectric | -0.04039802Eh |
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 | -1782.73789098 | Eh |
| Nuclear Repulsion | 3115.61173440 | Eh |
| Electronic Energy | -4898.34962539 | Eh |
| One Electron Energy | -8636.55983557 | Eh |
| Two Electron Energy | 3738.21021019 | Eh |
| Potential Energy | -3558.90243686 | Eh |
| Kinetic Energy | 1776.16454587 | Eh |
| Virial Ratio | 2.00370086 | |
| Dispersion correction | -0.026133285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.84466 | 2.45611 | 1.61145 |
| y | -13.10506 | 11.31404 | -1.79102 |
| z | 10.61294 | -6.79736 | 3.81558 |
| μ [Debye] | 11.47001 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73789098 | Eh |
| Final Single Point Energy | -1782.76402427 | |
| CPCM Dielectric | -0.04039802 | Eh |
| Nuclear Repulsion | 3115.6117344 | Eh |
| Dispersion correction | -0.026133285 | Eh |
Report data
This HTML file
