GENERAL INFO
| Title: | ethoxisulfuron_CONF1331_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427701 |
| 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 | 1.644181 |
| S1 | O2 | 1.607529 |
| S1 | O5 | 1.437653 |
| S1 | O4 | 1.436613 |
| O2 | C13 | 1.390152 |
| O3 | C19 | 1.424637 |
| O3 | C14 | 1.339078 |
| O6 | C26 | 1.425269 |
| O6 | C23 | 1.318789 |
| O7 | C27 | 1.425124 |
| O7 | C24 | 1.319281 |
| O8 | C20 | 1.206917 |
| N9 | C20 | 1.376213 |
| N9 | H34 | 1.033311 |
| N10 | C21 | 1.378775 |
| N10 | C20 | 1.376840 |
| N10 | H35 | 1.011854 |
| N11 | C23 | 1.330336 |
| N11 | C21 | 1.322455 |
| N12 | C24 | 1.325625 |
| N12 | C21 | 1.318818 |
| C13 | C14 | 1.398059 |
| C13 | C15 | 1.378548 |
| C14 | C16 | 1.392051 |
| C15 | C17 | 1.388236 |
| C15 | H28 | 1.082016 |
| C16 | C18 | 1.389088 |
| C16 | H29 | 1.081060 |
| C17 | C18 | 1.384674 |
| C17 | H30 | 1.081072 |
| C18 | H31 | 1.082065 |
| C19 | C22 | 1.512467 |
| C19 | H32 | 1.093840 |
| C19 | H33 | 1.089864 |
| C22 | H36 | 1.090915 |
| C22 | H37 | 1.089846 |
| C22 | H38 | 1.089575 |
| C23 | C25 | 1.384405 |
| C24 | C25 | 1.390334 |
| C25 | H39 | 1.080208 |
| C26 | H41 | 1.090674 |
| C26 | H40 | 1.090653 |
| C26 | H42 | 1.086703 |
| C27 | H45 | 1.090110 |
| C27 | H44 | 1.090052 |
| C27 | H43 | 1.086862 |
Solvation input
| CPCM Dielectric | -0.03735501Eh |
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 | -1726.39217713 | Eh |
| Nuclear Repulsion | 2889.51738962 | Eh |
| Electronic Energy | -4615.90956675 | Eh |
| One Electron Energy | -8111.83394506 | Eh |
| Two Electron Energy | 3495.92437832 | Eh |
| Potential Energy | -3446.50014797 | Eh |
| Kinetic Energy | 1720.10797084 | Eh |
| Virial Ratio | 2.00365338 | |
| Dispersion correction | -0.025021279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.36898 | 7.39219 | -2.97679 |
| y | -15.44494 | 13.64949 | -1.79545 |
| z | -6.57227 | 5.72151 | -0.85076 |
| μ [Debye] | 9.09690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39217713 | Eh |
| Final Single Point Energy | -1726.41719841 | |
| CPCM Dielectric | -0.03735501 | Eh |
| Nuclear Repulsion | 2889.51738962 | Eh |
| Dispersion correction | -0.025021279 | Eh |
Report data
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