GENERAL INFO
| Title: | cyclosulfamuron_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428158 |
| 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 | 1.659834 |
| S1 | N8 | 1.642739 |
| S1 | O4 | 1.446219 |
| S1 | O3 | 1.442895 |
| O2 | C16 | 1.223271 |
| O5 | C23 | 1.211203 |
| O6 | C28 | 1.424979 |
| O6 | C25 | 1.319650 |
| O7 | C29 | 1.425257 |
| O7 | C26 | 1.319491 |
| N8 | C18 | 1.403460 |
| N8 | H37 | 1.021845 |
| N9 | C23 | 1.369457 |
| N9 | H48 | 1.030602 |
| N10 | C24 | 1.378443 |
| N10 | C23 | 1.376677 |
| N10 | H40 | 1.011680 |
| N11 | C25 | 1.325553 |
| N11 | C24 | 1.319521 |
| N12 | C26 | 1.329354 |
| N12 | C24 | 1.322444 |
| C13 | C15 | 1.514011 |
| C13 | C14 | 1.512410 |
| C13 | C16 | 1.475110 |
| C13 | H30 | 1.080128 |
| C14 | C15 | 1.476173 |
| C14 | H31 | 1.082423 |
| C14 | H32 | 1.081908 |
| C15 | H34 | 1.081922 |
| C15 | H33 | 1.081836 |
| C16 | C17 | 1.486343 |
| C17 | C18 | 1.409500 |
| C17 | C19 | 1.395010 |
| C18 | C20 | 1.390697 |
| C19 | C21 | 1.383034 |
| C19 | H35 | 1.081373 |
| C20 | C22 | 1.384790 |
| C20 | H36 | 1.081078 |
| C21 | C22 | 1.386376 |
| C21 | H38 | 1.081296 |
| C22 | H39 | 1.081903 |
| C25 | C27 | 1.390725 |
| C26 | C27 | 1.384117 |
| C27 | H41 | 1.080204 |
| C28 | H42 | 1.090154 |
| C28 | H43 | 1.090055 |
| C28 | H44 | 1.086881 |
| C29 | H45 | 1.090853 |
| C29 | H47 | 1.090617 |
| C29 | H46 | 1.086742 |
Solvation input
| CPCM Dielectric | -0.04070533Eh |
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 | -1782.73694644 | Eh |
| Nuclear Repulsion | 3146.78380676 | Eh |
| Electronic Energy | -4929.52075319 | Eh |
| One Electron Energy | -8698.68813353 | Eh |
| Two Electron Energy | 3769.16738034 | Eh |
| Potential Energy | -3558.89554461 | Eh |
| Kinetic Energy | 1776.15859817 | Eh |
| Virial Ratio | 2.00370369 | |
| Dispersion correction | -0.027062617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.53893 | -1.80068 | 3.73825 |
| y | -16.25551 | 13.43824 | -2.81727 |
| z | -2.53847 | 1.58109 | -0.95738 |
| μ [Debye] | 12.14440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73694644 | Eh |
| Final Single Point Energy | -1782.76400905 | |
| CPCM Dielectric | -0.04070533 | Eh |
| Nuclear Repulsion | 3146.78380676 | Eh |
| Dispersion correction | -0.027062617 | Eh |
Report data
This HTML file
