GENERAL INFO
| Title: | ethoxisulfuron_CONF1240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427759 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.647418 |
| S1 | O2 | 1.615312 |
| S1 | O5 | 1.438166 |
| S1 | O4 | 1.437457 |
| O2 | C13 | 1.388169 |
| O3 | C19 | 1.427127 |
| O3 | C14 | 1.340043 |
| O6 | C26 | 1.425420 |
| O6 | C23 | 1.319083 |
| O7 | C27 | 1.424564 |
| O7 | C24 | 1.319400 |
| O8 | C20 | 1.209480 |
| N9 | C20 | 1.373033 |
| N9 | H34 | 1.033156 |
| N10 | C21 | 1.379001 |
| N10 | C20 | 1.375582 |
| N10 | H35 | 1.011710 |
| N11 | C23 | 1.329837 |
| N11 | C21 | 1.322469 |
| N12 | C24 | 1.325777 |
| N12 | C21 | 1.319196 |
| C13 | C14 | 1.396882 |
| C13 | C15 | 1.378413 |
| C14 | C16 | 1.389739 |
| C15 | C17 | 1.389059 |
| C15 | H28 | 1.081592 |
| C16 | C18 | 1.389382 |
| C16 | H29 | 1.081795 |
| C17 | C18 | 1.385763 |
| C17 | H30 | 1.081308 |
| C18 | H31 | 1.082018 |
| C19 | C22 | 1.511435 |
| C19 | H32 | 1.093344 |
| C19 | H33 | 1.090543 |
| C22 | H36 | 1.090849 |
| C22 | H38 | 1.090441 |
| C22 | H37 | 1.090351 |
| C23 | C25 | 1.384117 |
| C24 | C25 | 1.390433 |
| C25 | H39 | 1.080244 |
| C26 | H42 | 1.090704 |
| C26 | H40 | 1.090628 |
| C26 | H41 | 1.086724 |
| C27 | H45 | 1.090163 |
| C27 | H44 | 1.090080 |
| C27 | H43 | 1.086930 |
Solvation input
| CPCM Dielectric | -0.03597327Eh |
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 | -1726.39153842 | Eh |
| Nuclear Repulsion | 2791.00663961 | Eh |
| Electronic Energy | -4517.39817804 | Eh |
| One Electron Energy | -7915.54658078 | Eh |
| Two Electron Energy | 3398.14840275 | Eh |
| Potential Energy | -3446.50197323 | Eh |
| Kinetic Energy | 1720.11043481 | Eh |
| Virial Ratio | 2.00365157 | |
| Dispersion correction | -0.022450125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.51692 | -12.69689 | -1.17998 |
| y | 0.48340 | -0.02860 | 0.45480 |
| z | -2.13046 | 2.53484 | 0.40438 |
| μ [Debye] | 3.37468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39153842 | Eh |
| Final Single Point Energy | -1726.41398855 | |
| CPCM Dielectric | -0.03597327 | Eh |
| Nuclear Repulsion | 2791.00663961 | Eh |
| Dispersion correction | -0.022450125 | Eh |
Report data
This HTML file
