GENERAL INFO
| Title: | ethoxisulfuron_CONF1278_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427737 |
| 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 | 1.643118 |
| S1 | O2 | 1.619125 |
| S1 | O4 | 1.439866 |
| S1 | O5 | 1.432112 |
| O2 | C13 | 1.390825 |
| O3 | C19 | 1.427756 |
| O3 | C14 | 1.339846 |
| O6 | C26 | 1.424941 |
| O6 | C23 | 1.317944 |
| O7 | C27 | 1.425409 |
| O7 | C24 | 1.319054 |
| O8 | C20 | 1.204960 |
| N9 | C20 | 1.384239 |
| N9 | H34 | 1.034893 |
| N10 | C21 | 1.380408 |
| N10 | C20 | 1.376824 |
| N10 | H35 | 1.011560 |
| N11 | C23 | 1.330758 |
| N11 | C21 | 1.322072 |
| N12 | C24 | 1.326023 |
| N12 | C21 | 1.318975 |
| C13 | C14 | 1.399244 |
| C13 | C15 | 1.381775 |
| C14 | C16 | 1.393165 |
| C15 | C17 | 1.387502 |
| C15 | H28 | 1.081751 |
| C16 | C18 | 1.387869 |
| C16 | H29 | 1.081458 |
| C17 | C18 | 1.385757 |
| C17 | H30 | 1.081108 |
| C18 | H31 | 1.081915 |
| C19 | C22 | 1.506731 |
| C19 | H33 | 1.094455 |
| C19 | H32 | 1.094433 |
| C22 | H37 | 1.090206 |
| C22 | H36 | 1.089841 |
| C22 | H38 | 1.089018 |
| C23 | C25 | 1.385005 |
| C24 | C25 | 1.390309 |
| C25 | H39 | 1.080186 |
| C26 | H41 | 1.090683 |
| C26 | H40 | 1.089848 |
| C26 | H42 | 1.086696 |
| C27 | H43 | 1.090354 |
| C27 | H45 | 1.089947 |
| C27 | H44 | 1.086748 |
Solvation input
| CPCM Dielectric | -0.03870367Eh |
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 | -1726.39094931 | Eh |
| Nuclear Repulsion | 3058.28617863 | Eh |
| Electronic Energy | -4784.67712794 | Eh |
| One Electron Energy | -8448.15396774 | Eh |
| Two Electron Energy | 3663.47683980 | Eh |
| Potential Energy | -3446.50555607 | Eh |
| Kinetic Energy | 1720.11460676 | Eh |
| Virial Ratio | 2.00364879 | |
| Dispersion correction | -0.031761429 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.76668 | 12.41597 | -4.35071 |
| y | -5.18753 | 5.29264 | 0.10511 |
| z | 14.31833 | -12.24213 | 2.07621 |
| μ [Debye] | 12.25620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39094931 | Eh |
| Final Single Point Energy | -1726.42271074 | |
| CPCM Dielectric | -0.03870367 | Eh |
| Nuclear Repulsion | 3058.28617863 | Eh |
| Dispersion correction | -0.031761429 | Eh |
Report data
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